Journal of Molecular Modeling最新文献

{"title":"Investigation on properties of energetic materials based on bis(4-nitropyrazole) bridged nitrogen-rich heterocycles","authors":"Xinghui Jin,&nbsp;Jianhua Zhou,&nbsp;Fang Yuan,&nbsp;Qiong Wu","doi":"10.1007/s00894-026-06741-4","DOIUrl":"10.1007/s00894-026-06741-4","url":null,"abstract":"<div><h3>Context</h3><p>Energetic materials based on bis(4-nitropyrazole)-bridged nitrogen-rich heterocycles are designed, and their physical and chemical properties are fully investigated. Their heats of formation, detonation performance, and impact sensitivities are fully investigated. The results indicate that the addition of a tetrazole/-N₃ functional group contributes to an increase in the heats of formation of the designed compounds, while the incorporation of a tetrazole/-C(NO₂)₃ functional group is beneficial for enhancing their detonation performance. By comprehensively balancing energy performance and stability, candidate compounds A2 and E2 are screened out since these compounds possess better detonation performance and lower impact sensitivities than those of RDX. To further understand the physicochemical properties of the selected compounds, electronic structures such as frontier molecular orbitals and molecular electrostatic potential are simulated and analyzed.</p><h3>Method</h3><p>The optimization of the designed compounds is performed with the Gaussian 16 program suite using the DFT-B3LYP method at the 6-311G(d,p) level. Multiwfn_3.8_dev is used to compute molecular surface properties. Employing the VMD program, the molecular electrostatic potential (ESP) distributions for compounds A2 and E2 are plotted. The initial decomposition mechanism and total decomposition process of A2 are investigated using the CASTEP code.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147827031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CO₂ adsorption via charge-state engineering in transition metal–doped germanium clusters—a DFT study","authors":"Ravi Kumar Trivedi,&nbsp;Prince Makarios Paul,&nbsp;Parthasarathy Velusamy","doi":"10.1007/s00894-026-06739-y","DOIUrl":"10.1007/s00894-026-06739-y","url":null,"abstract":"<div><h3>Context</h3><p>Understanding and optimizing CO₂ activation at the nanoscale is essential for the rational design of efficient catalysts for carbon capture and conversion. In this work, density functional theory calculations demonstrate that the CO₂ adsorption and activation performance of transition metal-doped Ge₁₂ nanoclusters (TM = Co, Pd, Tc, Zr) is strongly governed by their charge state. Anionic TM@Ge₁₂⁻ clusters exhibit substantially higher binding energies (−2.49 to −2.80 eV) than cationic systems (−1.36 to −1.71 eV), resulting in enhanced stability and stronger electronic coupling. CO₂ adsorption on anionic clusters is highly exergonic (− 0.53 to − 1.80 eV) and is accompanied by pronounced molecular bending, C–O bond elongation, and significant charge transfer into the CO₂ π* orbitals, indicating effective chemisorption and activation. In contrast, cationic TM@Ge₁₂⁺ clusters show weaker, near-physisorptive interactions (− 0.28 to − 0.48 eV). Reactivity analysis reveals reduced chemical hardness and increased softness for anionic systems, consistent with higher polarizability and reactivity. Among the studied clusters, Co@Ge₁₂⁻, Pd@Ge₁₂⁻, and Zr@Ge₁₂⁻ emerge as the most promising candidates for efficient CO₂ activation. These findings highlight charge-state engineering as a viable strategy for tailoring nanoscale catalysts for CO₂ capture and conversion.</p><h3>Methods</h3><p>All calculations were performed using density functional theory (DFT) as implemented in the Gaussian 16 software package. The B3LYP exchange–correlation functional was employed for all geometry optimizations and electronic structure calculations. All atoms were described using the LANL2DZ effective core potential (ECP) basis set. Frequency calculations were carried out to confirm the nature of the stationary points. Binding energies, adsorption energies, charge transfer analysis, and global reactivity descriptors were computed at the same level of theory.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147827016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Layer resolved H-bond cooperativity in cluster model of boric acid: a combined IR, Raman, NCI, and QTAIM study","authors":"Ferhat Kathu Noor,&nbsp;Mohamed Naseer Ali Mohamed,&nbsp;Gopalakrishnan Neelamegan,&nbsp;Mohamed Sameer Yousuff,&nbsp;Venu Kannappan","doi":"10.1007/s00894-026-06736-1","DOIUrl":"10.1007/s00894-026-06736-1","url":null,"abstract":"<div><h3>Context</h3><p>Boric acid (BA) is a classical H-bonded molecular solid in which intricate cooperative H-bonded interactions govern structural stability, electronic structures and vibrational properties. Despite extensive studies, a clear molecular-level understanding of how H-bond cooperativity influences vibrational stratification and interlayer interactions is limited. Vibrational analyses from this study reveal clear stratification of O–H stretching modes due to distinct H-bonding environments, with strongly cooperative inner-ring H-bonds providing a pronounced red-shifted frequency (~ 2932 cm⁻¹), while comparatively weaker outer-ring interactions lead to a blue shift ~ 3318 cm⁻¹. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses confirm that intralayer stabilization is dominated by strong H-bonding, whereas interlayer interactions are significantly weaker and primarily van der Waals in nature. The calculated H-bonding binding energies further quantify this disparity, with intra-layer interactions (~ − 47 kJ/mol) greatly exceeding interlayer interactions (~ −3 kJ/mol). Further, the frontier molecular orbital analysis indicates large energy gaps for both monolayer and bilayer systems, with slight reduction upon stacking due to enhanced interlayer delocalization. Overall, the results provide direct evidence of H-bond cooperativity and its role in governing vibrational and electronic properties in layered BA systems.</p><h3>Methods</h3><p>Initial geometries were derived from experimentally validated crystal structures and modelled as finite hexameric clusters representing boric-acid rosette motifs. Geometry optimizations were carried out using the Perdew–Burke–Ernzerhof (PBE) functional with a plane-wave basis set and ultrasoft pseudopotentials as implemented in the Quantum ESPRESSO package. Subsequent single-point calculations were performed using the M05-2X/6-31G(d,p) basis set using Gaussian 09 to obtain accurate wave functions for non-covalent interaction analysis. NCI analyses were conducted using the Multiwfn program, while QTAIM analysis was used to characterize bond critical points and interaction strengths. Vibrational frequencies (IR and Raman) were computed at the same level of theory to probe H-bonding environments. Molecular visualization was carried out using VMD software.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147827030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT study on gem-diazidocarbonimidoyl (-NCN6): Azido-cyclization mechanism, solvent effects, and high-nitrogen energetic performance","authors":"Xingquan Hu,&nbsp;Xiaochen Bu,&nbsp;Jiaxin Wu,&nbsp;Rongbin Cai,&nbsp;Lianjie Zhai,&nbsp;Bozhou Wang","doi":"10.1007/s00894-026-06743-2","DOIUrl":"10.1007/s00894-026-06743-2","url":null,"abstract":"<div><h3>Context</h3><p>The conjugated system formed by two azido groups and an imine results in a high-energy structural unit (−<i>NCN</i>6) containing 89.1% nitrogen, serving as a promising candidate for the design of novel high-energy density materials (HEDMs). This study investigates the geometric and electronic structures, molecular electrostatic potential, and the isomerization-cyclization reaction pathway of this unit. The findings reveal that the cyclization reaction predominantly occurs during the transformation from azido to tetrazole, accompanied by significant alterations in molecular and electronic configurations. While the reaction is non-spontaneous in the gas phase, the presence of polar solvents, specifically water and dimethyl sulfoxide (DMSO), effectively stabilizes the reaction intermediates and products. Furthermore, an analysis of detonation performance demonstrates that the azido-to-tetrazole isomerization markedly enhances the compound’s density, thereby significantly improving its detonation velocity and pressure.</p><h3>Methods</h3><p>Electronic structure calculations and geometric optimizations were performed using the Gaussian 09 and Multiwfn 3.8 software packages at the B3LYP/6-311G(d,p) level of density functional theory (DFT). To enhance computational accuracy, reaction barriers and molecular enthalpies of formation were determined using the CBS-4 M method. Intrinsic reaction coordinate (IRC) calculations were utilized to confirm transition state structures, and zero-point energy corrections were applied to all total energy calculations. Molecular electrostatic potentials were visualized and rendered using the VMD program. Detonation performance parameters were predicted and evaluated using the EXPLO5 software.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147827032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The high-pressure superconductivity of SbH and SbH4","authors":"Yong-Yi Lin,&nbsp;Zhi-Yuan Qiu,&nbsp;Zheng-Tang Liu","doi":"10.1007/s00894-026-06751-2","DOIUrl":"10.1007/s00894-026-06751-2","url":null,"abstract":"<p>At present, systematic research on SbH_x is still relatively limited, and its high-pressure phase structure, electronic properties, and electron–phonon coupling mechanism have not been fully revealed. Based on first-principles calculations, this paper respectively studies the structure, electronic properties, superconducting transition temperature <i>T</i>_<i>C</i>, and electron–phonon coupling of SbH and SbH₄. By calculating their Mulliken bond charge analysis and electron density difference, it was known that the bonding between Sb atoms and H atoms in SbH and SbH₄ is different. The electron–phonon coupling and superconducting properties under a stable structure were further calculated. The electron–phonon coupling constant <i>λ</i> of the <i>Pnma</i> phase SbH at 200 GPa is 0.52, and the predicted superconducting transition temperature <i>T</i>_<i>C</i> is 10.7 K. In addition, the <i>T</i>_<i>C</i> of SbH₄ in the <i>P</i>6₃/<i>mmc</i> phase at 150 GPa is approximately 99 K.</p><p>All calculations are based on density functional theory (DFT), which is implemented in the CASTEP software and the Quantum Espresso (QE) open-source package. The pseudo-potential is adopted by the norm-conserving, and in the local generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof method employs the exchange–correlation function.</p>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 6","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147827033","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative study on structural and electronic response behaviors of three energetic materials containing tri-isomeric oxadiazole rings in electric field","authors":"Yang Zhu,&nbsp;Peng Zhang,&nbsp;YuQin Chu,&nbsp;Peng Ma","doi":"10.1007/s00894-026-06735-2","DOIUrl":"10.1007/s00894-026-06735-2","url":null,"abstract":"<div><h3>Context</h3><p>High-energy-density materials (HEDMs) with balanced energy, stability, and safety are central to modern defense and civilian energetic applications. Among nitrogen-rich heterocyclic frameworks, oxadiazole rings stand out for their high formation enthalpy, oxygen balance, and structural tunability—making them ideal building blocks for next-generation energetic materials. However, the isomeric effect on molecular structure, electron distribution, and response to external stimuli (e.g., electric fields) remains poorly understood, despite its critical role in predicting sensitivity, detonation behavior, and environmental stability. In this study, the structural response and electronic properties of <b>PA-1~PA-3</b> under an electric field were studied by a theoretical calculation system. The results showed the following: First, in terms of molecular structure response, <b>PA-1</b> showed significant nonlinear changes, <b>PA-2</b> only mutated at a specific field strength (0.010 a.u.) due to amino modification, while <b>PA-3</b> maintained optimal stability by virtue of azide groups; second, the polarization characteristic analysis showed that the linear polarizability of <b>PA-1</b> reached the peak at 0.020 a.u. field strength, <b>PA-2</b> showed nonlinear behavior, and <b>PA-3</b> showed the lowest sensitivity; third, weak interaction studies show that the C1 atom dominates the interaction of molecular fragments, and different functional groups significantly affect the electric field adaptability of materials; fourth, the electronic structure analysis revealed that <b>PA-3</b> had the strongest resistance to an electric field, and its HOMO-LUMO energy gap had the smallest change. This study clarified the molecular mechanism of functional groups regulating the electric field response of materials and provided theoretical guidance for the design of new electric field response materials.</p><h3>Method</h3><p>Using density functional theory, the B3LYP/6–311+G(d, p) method was employed for structural optimization. After optimizing convergence, ensure that there are no imaginary frequencies to obtain a stable structure. Wave function analysis was performed using Multiwfn 3.8 and VMD 1.9.3. The EEF strength ranged from 0 to 0.02 a.u., with a growth gradient of 0.005 a.u.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 5","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147759290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomistic insights into charge transfer and lattice thermal transport in boron-functionalized DWCNT","authors":"Shakhnozakhon Muminova,&nbsp;Uchkun Kutliyev,&nbsp;Erkin Yusupov,&nbsp;Ishmumin Yadgarov,&nbsp;Utkir Uljayev","doi":"10.1007/s00894-026-06722-7","DOIUrl":"10.1007/s00894-026-06722-7","url":null,"abstract":"<div><p>This study investigates the influence of boron (B) doping on the electrical and thermal transport properties of double-walled carbon nanotubes (DWCNT) with chiral indices (8,0) @ (17,0) over a wide temperature range. Boron incorporation modulates the partial charge distribution, enhancing <i>p</i>-type semiconducting behavior at low doping concentrations, while higher doping levels induce substitutional disorder and defect formation, leading to reduced electrical conductivity. Thermal transport is also affected, as defect-induced phonon scattering and mass-difference effects suppress phonon propagation at elevated doping levels. The results highlight the critical role of both dopant concentration and temperature in controlling charge redistribution, phonon scattering, and overall transport efficiency in DWCNT. All simulations were performed using classical molecular dynamics (MD) techniques. Double-walled carbon nanotube structures with chiral indices (8,0)@(17,0) were constructed and doped with boron at concentrations ranging from 0 to 9.65%. Partial atomic charges were analyzed to study charge redistribution, and non-equilibrium MD simulations were employed to compute thermal conductivity. Temperature-dependent behavior was evaluated by performing simulations across a broad temperature range. The interactions between carbon and boron atoms were modeled using validated force fields suitable for covalent systems, and phonon scattering effects were analyzed to quantify the impact of doping on thermal transport.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 5","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147759312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Half-metallic ferromagnetics with high curie temperatures and magnetic properties for use in spintronics and optoelectronic technologies: Li2CrVSi2 and Li2CrVGe2 double half heusler alloys","authors":"Meryem Yurt,&nbsp;Evren Görkem Özdemir","doi":"10.1007/s00894-026-06730-7","DOIUrl":"10.1007/s00894-026-06730-7","url":null,"abstract":"<div><h3>Context</h3><p>The Li₂CrVSi₂ and Li₂CrVGe₂ DHH alloys are half-metallic ferromagnetic materials with band gaps of 0.7274 eV and 0.7989 eV. In the equilibrium lattice parameter values, the c/a ratio is 2. The alloys’ total magnetic moments are 10.0 μ_B/f.u. The Debye temperatures are 376.801 K and 300.322 K. The formation energy values are -2.883 eV and -4.514 eV, while the cohesive energy values are -8.009 eV and -7.581 eV. These results support structural stability. The Curie temperatures of the Li₂CrVSi₂ and Li₂CrVGe₂ DHH alloys are 1349.68 K and 863.39 K. The maximum <i>R(0)</i> and <i>n(0)</i> values are 0.745, 0.743, 12.915, and 12.826, respectively. The extinction coefficient values are 2.565 and 2.466. The bulk modulus of the Li₂CrVSi₂ and Li₂CrVGe₂ are 64.2823 GPa and 59.9899 GPa. The maximum heat capacities are 293.699 J/mol.K and 296.787 J/mol.K. Electronic, optical, and thermodynamic properties indicate that the Li₂CrVSi₂ and Li₂CrVGe₂ DHH alloys are highly suitable materials for spintronic and optoelectronic technologies.</p><h3>Methods</h3><p>Calculations were performed using the Wien2k program. The GGA + PBE and GGA + mBJ methods were used for electronic properties. Elastic calculations were done with IRElast software. For optical calculations, the photon energy range was selected as 0–10 eV. Thermodynamic calculations were also performed using the Gibbs2 code. Here, the temperatures and pressure were set to 0–1000 K and 0–10 GPa.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 5","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147759340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revealing the initial pyrolysis behavior of municipal solid waste by ReaxFF molecular dynamics simulation","authors":"Zhihan Lu,&nbsp;Runhua Ye,&nbsp;Yousheng Lin,&nbsp;Ya Ge,&nbsp;Hanmin Xiao,&nbsp;Qing He","doi":"10.1007/s00894-026-06738-z","DOIUrl":"10.1007/s00894-026-06738-z","url":null,"abstract":"<div><h3>Context</h3><p>Integrating municipal solid waste (MSW) treatment with chemical looping combustion technology offers a promising strategy for energy recovery and pollution/carbon reduction. While pyrolysis serves as the crucial first step in this process, its fundamental reaction mechanisms remain incompletely understood. This study employs ReaxFF molecular dynamics simulations to investigate early-stage pyrolysis behaviors of MSW, focusing on the effects of temperature and H₂O/CO₂ additives on pyrolysis characteristics and nitrogen transformation pathways. The results indicate that inorganic gas yields increase with temperature, while among organic gases, C₂H₄ demonstrates both the earliest formation and the highest yield. The maximum gas yield (60.4%) and light tar production (32.9%) occur at 2500 K. 10 wt% CO₂ and 10 wt% H₂O enhance organic gas production. The promoting effect of H₂O is more pronounced, increasing the output of organic gases by 4.9% while promoting the decomposition of heavy oil and char. Nitrogen migration analysis reveals a progressive transformation from char-N to gas-N with increasing temperature. Under continuous high-temperature conditions, these N compounds further convert into NH₃ and CH₃N. This atomic-level investigation provides insights into the pyrolysis behavior of multi-component waste, offering theoretical support for further studies on the interaction between pyrolysis products and oxygen carriers.</p><h3>Methods</h3><p>In the Forcite module of Materials Studio, the COMPASS II force field is employed to perform geometric optimization and annealing for the construction of the MSW models. ReaxFF MD calculations are conducted using the ReaxFF module within the Amsterdam Modeling Suite computational platform. Force field parameters for H/C/O/N/S/B are adopted, and temperature is controlled via the Berendsen thermostat.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 5","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147758352","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural properties of monolayer and single- and multi-walled zigzag nanotubes of boron phosphide: a density-functional theory approach","authors":"E. Abdallah,&nbsp;T. Larbi,&nbsp;A. Majouri,&nbsp;K. Doll,&nbsp;M. Amlouk","doi":"10.1007/s00894-026-06746-z","DOIUrl":"10.1007/s00894-026-06746-z","url":null,"abstract":"<div><h3>Context</h3><p>In this contribution, we investigate the stability of boron phosphide in various low dimensional forms ranging from the 3D bulk, the 2D slab model to the 1D single- and multi-walled zigzag nanotubes. A variety of energetic and geometric parameters including relaxation, cohesive and formation energies, polarisability, piezoelectric and elastic tensors components, and equilibrium lattice parameters have been reported. All arrangements are confirmed to exhibit a relatively wide band gap with properties dependent of geometric parameters. A connection between the 2D phonon modes and those of the 1D zigzag nanotubes has been established. Comparisons between IR and Raman of the single- and multi-walled nanotubes reveal that symmetry reduction leads to more active modes. By contrast, we found that angles and bond lengths only slightly deviate from those of the 1D single-walled nanotubes. By increasing the number of walls, the low frequency phonon modes become softer and shift toward lower wavelengths while high frequency phonon modes become harder with a blue shift owing to possible mechanical distortions that could occur between walls. These outcomes are expected to guide and motivate both experimentalists and theorists to design and optimize new emerging low dimensional inorganic materials for next generation nanodevices.</p><h3>Methods</h3><p>All computational modeling has been performed based on the density functional theory methodology with the B3LYP hybrid functional as implemented in the CRYSTAL23 program. The electronic wave-functions of the periodic 3D, 2D and 1D boron phosphide ground state are expressed with Bloch functions which are constructed as linear combination of Gaussian local type functions. Let us recall that the mode frequencies at the center of the Brillouin zone are obtained from the diagonalization of the mass-weighted Hessian matrix of the second derivatives of the total energy per cell with respect to atomic displacements. Therefore, IR and Raman spectra of all arrangements are simulated using the Coupled Perturbed Hartree–Fock or Kohn–Sham CPHF/KS approach.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 5","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147758949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}