Chemical Physics最新文献

{"title":"Consideration on crystal growth, crystal structure, and molecular dynamics of [NH2(CH3)2]2ZnCl4 crystals","authors":"Ae Ran Lim","doi":"10.1016/j.chemphys.2025.112746","DOIUrl":"10.1016/j.chemphys.2025.112746","url":null,"abstract":"<div><div>The physical properties of the eco-friendly organic–inorganic perovskite-type <em>A</em>₂<em>MeX</em>₄ crystal are crucial for its potential application. [NH₂(CH₃)₂]₂ZnCl₄ single crystals were obtained and no phase transition temperature existed before melting. This material also exhibits excellent thermal stability up to 500 K. The ¹H nuclear magnetic resonance (NMR) chemical shifts of CH₃ remain nearly constant with increasing temperature, whereas the ¹H NMR chemical shifts of NH₂ increase due to changes in the hydrogen bond N<img>H⋯Cl; this is related to the changes in the Cl surrounding the Zn in the ZnCl₄ anion. At elevated temperatures, the reduction in line width is ascribed to the enhanced internal molecular motion, with both ¹H and ¹³C molecular motions becoming increasingly active as the temperature rises. The high activation energy values for ¹H and ¹³C are nearly the same; the [NH₂(CH₃)₂]⁺ groups undergoes a tumbling motion as a whole cation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112746"},"PeriodicalIF":2.0,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"How crucial is the role of magnetic centres in tuning magneto-resistive features of one-dimensional transition metal-based magnetic nanostructures?","authors":"Dipankar Adak ,&nbsp;Ajit Biswas ,&nbsp;Shankar Prasad Mitra ,&nbsp;Mausumi Chattopadhyaya ,&nbsp;Debnarayan Jana ,&nbsp;Sabyasachi Sen","doi":"10.1016/j.chemphys.2025.112762","DOIUrl":"10.1016/j.chemphys.2025.112762","url":null,"abstract":"<div><div>Magnetic tunnel junctions are created by alternating relative spin orientation of ferromagnetic electrodes or spin orientation of magnetic centres in the channel/ insulating tunnel barrier separating two ferromagnetic electrodes. The performance of the resulting device is estimated through tunnelling magnetoresistance (TMR), known as a spin valve. Herein, we present an extensive report on the influence of dual action of spin orientation of atomic magnetic centres and ferromagnetic electrodes, as well as the length of the insulating spacer [Mn-C_n-Mn; <em>n</em> = 2 to 8] at eight different relative spin orientations and conclude about the best probable relative orientations and optimum spacer length (<em>n</em> = 7) to achieve very high TMR. A comprehensive mathematical formulation about choosing the perfect combination of relative spin orientation to attain the highest degree of TMR has been proposed. Observed results have been explained through transmission coefficients with a molecular level insight through the study of transmission pathways and molecular projected self-consistent Hamiltonian (MPSH) states. The present study is expected to provide enough evidence to the experimentalists to realise such a device in practice in the near future.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112762"},"PeriodicalIF":2.0,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Studying supercapacitance properties of Mg3Si and Ti3Si as novel electrode materials: A first-principles study","authors":"Fatemeh Shirvani ,&nbsp;Aliasghar Shokri","doi":"10.1016/j.chemphys.2025.112740","DOIUrl":"10.1016/j.chemphys.2025.112740","url":null,"abstract":"<div><div>In this research, the supercapacitor performance of two innovative and environmentally friendly materials, Mg<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si and Ti<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si, in bulk form are investigated using density functional theory (DFT). The mechanical and dynamic stability of these compounds are assessed through negative cohesive energy values and positive phonon density of states (DOS) modes. Furthermore, the electronic DOS analysis confirmed the metallic characteristics of these materials, highlighting their potential suitability as electrode materials. The partial electronic DOS at the Fermi level for Mg<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si was primarily contributed by the 3p orbitals of Si atoms, while for Ti<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si, the dominant contribution came from the 3d orbitals of Ti atoms. Furthermore, the highest surface quantum capacitance for Mg<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si was found along the xy direction, reaching 222.01 <span><math><mi>μ</mi></math></span>F/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> at a positive bias of 2.54 V, while Ti<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Si exhibited a value of 293.91 <span><math><mi>μ</mi></math></span>F/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> at −0.59 V. These findings highlight the promising potential of these materials for supercapacitor applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112740"},"PeriodicalIF":2.0,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study of electronic, magnetic, optical, elastic, and thermoelectric properties of quaternary heusler alloys Co2MnSixGe1-x under dilution effect","authors":"Y. El Krimi,&nbsp;R. Masrour","doi":"10.1016/j.chemphys.2025.112743","DOIUrl":"10.1016/j.chemphys.2025.112743","url":null,"abstract":"<div><div>This study thoroughly investigates the structural, elastic, magnetoelectronic, thermoelectric, and optical properties of <strong>Co</strong>_{<strong>2</strong>}<strong>MnSi</strong>_{<strong>x</strong>}<strong>Ge</strong>_{<strong>1-x</strong>} Heusler alloys as a function of Si concentration. The full-potential linearized augmented plane wave (<strong>FP-LAPW</strong>) method within the framework of density functional theory (<strong>DFT</strong>) is employed, using the generalized gradient approximation (<strong>GGA</strong>) with the Perdew-Burke-Ernzerhof (<strong>PBE</strong>) parameterization to study compositional effects. Additionally, the <strong>GGA-mBJ</strong> approximation is used to improve the prediction of the energy gap. The results reveal consistent mechanical stability and ferromagnetic behavior across the compositions. The alloys retain their half-metallicity in accordance with the Slater-Pauling rule. Structural transitions from cubic to tetragonal phases are observed depending on the Si content. Thermoelectric performance and optical responses are highly sensitive to composition, highlighting the strong potential of these materials for applications in spintronics, thermoelectric devices, and optoelectronics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112743"},"PeriodicalIF":2.0,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principle quantum analysis of structural, electronic, optical, and mechanical properties of K3XH8 (X = Cr, Mn and Fe) hydrides for hydrogen storage system","authors":"Bilal Ahmed ,&nbsp;Muhammad Bilal Tahir ,&nbsp;Muhammad Sagir ,&nbsp;Amna Parveen ,&nbsp;Sadaf Jamal Gilani ,&nbsp;Zeesham Abbas ,&nbsp;A. Alqahtani","doi":"10.1016/j.chemphys.2025.112744","DOIUrl":"10.1016/j.chemphys.2025.112744","url":null,"abstract":"<div><div>Advancement of sustainable energy technologies depends on the development of stable and effective hydrogen storage materials. Here we explore the structural, electronic, optical, mechanical, and hydrogen storage characteristics of K₃XH₈ (X = Cr, Mn, Fe) perovskite-type hydrides using first-principles density functional theory (DFT) calculations. While electronic band structure and density of states (DOS) studies expose their metallic character, allowing hydrogen transport, the structural analysis guarantees the thermodynamic stability of these hydrides. Dielectric functions, refractive indices, absorption spectra, and reflectivity among other optical characteristics show their possible use in optoelectronics. Elastic constants confirm mechanical stability; additional investigation reveals that K₃CrH₈ and K₃MnH₈ display brittle behaviour whereas K₃FeH₈ is ductile. With computed desorption temperatures showing realistic application, hydrogen storage study demonstrates that K₃CrH₈, K₃MnH₈, and K₃FeH₈have gravimetric hydrogen storage capacities of 4.55 wt%, 4.47 wt%, and 4.45 wt% accordingly. These results offer a route towards the development of effective solid-state hydrogen storage technologies and give insightful analysis of the possibilities of perovskite hydrides for next-generation hydrogen storage systems.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112744"},"PeriodicalIF":2.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular interaction and penetration depth in aqueous d-glucose below room temperature: An approach using time domain reflectometry","authors":"Savita Kamble ,&nbsp;Ravikant R. Karale ,&nbsp;Suad Alwaleedy ,&nbsp;Saeed Mohammed Al-Hamdani ,&nbsp;Ashok C. Kumbharkhane ,&nbsp;Arvind V. Sarode","doi":"10.1016/j.chemphys.2025.112741","DOIUrl":"10.1016/j.chemphys.2025.112741","url":null,"abstract":"<div><div>The present work reports the study of structural dynamics and depth of penetration in aqueous <span>d</span>-glucose in terms of molecular interaction through hydrogen bonding. Structural changes through dielectric and thermodynamic approach for aqueous <span>d</span>-glucose in the molar concentration region 0.2 ≤ c/M ≤ 1 and over the temperature range of 278.15 K to 298.15 K have been carried out with the help of time domain reflectometry technique (TDR) in the frequency range of 0.01 GHz to 50 GHz. As the successful use of microwave is directly associated with the dielectric properties of the materials, therefore the study is of special interest with more focus on the penetration depth at two commercially used primary frequencies, 915 MHz and 2450 MHz, as it is absorbed well by water, food materials, and bakery products that include carbohydrates like <span>d</span>-glucose, which allows for efficient heating of foods. The frequency-dependent complex permittivity was used to evaluate dielectric and thermodynamic parameters.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112741"},"PeriodicalIF":2.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-performance nitrogen-doped porous carbon materials derived from waste biomass for supercapacitors","authors":"Yuanyuan Wang ,&nbsp;Xingshen Dong ,&nbsp;Yingjing Xia ,&nbsp;WenYi Wang ,&nbsp;Hua Song ,&nbsp;Shetian Liu","doi":"10.1016/j.chemphys.2025.112745","DOIUrl":"10.1016/j.chemphys.2025.112745","url":null,"abstract":"<div><div>Heteroatom-doped porous carbon materials have gained extensive application as electrode materials for supercapacitors. Nitrogen-doped porous carbon materials (NPPCPC-<em>y</em>) were prepared using dicyandiamide as the nitrogen dopant and the husk of Physalis (<em>Physalis pubescens</em> L.) as the carbon source. NPPCPC-1 exhibits a nitrogen content of 11.28 % and a specific surface area of 1677.19 m²·g⁻¹. Notably, NPPCPC-1 demonstrates excellent capacitance performance of 255.9 F·g⁻¹ at 50 A·g⁻¹ and high rate capability of 387.9 F·g⁻¹ at 0.5 A·g⁻¹. In a two-electrode system, NPPCPC-1//NPPCPC-1 exhibits a wide operating voltage range of 2.2 V in 1 M Na₂SO₄, delivering an energy density exceeding 30 Wh·kg⁻¹ (1100 W·kg⁻¹). Additionally, the NPPCPC-1//NPPCPC-1 undergoes 20,000 continuous charge-discharge cycles (10 A·g⁻¹ in KOH electrolyte) while maintaining a capacitance retention of over 99 %.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112745"},"PeriodicalIF":2.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pressure-controlled enhancement of key physical properties for improved optoelectronic performance in MPbI3 (M = K, Tl) perovskites","authors":"Jahid Kabir Rony ,&nbsp;Md Saiduzzaman ,&nbsp;Mohammad Nazmul Hasan ,&nbsp;Md N.J. Rifat ,&nbsp;Minhajul Islam","doi":"10.1016/j.chemphys.2025.112747","DOIUrl":"10.1016/j.chemphys.2025.112747","url":null,"abstract":"<div><div>Inorganic metal halide perovskites have garnered significant interest from researchers due to their diverse applications across various scientific and engineering fields. Recognizing their importance, the key physical properties of cubic metal halide perovskites MPbI₃ (M = K, Tl) were investigated under applied pressures ranging from 0 to 6 GPa using density functional theory (DFT)-based ab-initio calculations. The lattice constant, cell volume, and band gap decrease significantly under the influence of pressure, leading to enhanced atomic interactions. The stability of both materials is confirmed by their formation energy, Goldschmidt tolerance factor, Born stability criteria, and phonon dispersion. The calculated band gap values show improved accuracy for both KPbI₃ (2.16 eV) and TlPbI₃ (2.40 eV) when the hybrid HSE06 functional is utilized. The band gap calculated using the HSE06 functional agrees closely with the available experimental data for KPbI₃ (2.19 eV). As pressure increases, the bond lengths decrease monotonically, resulting in the strengthening of both the ionic and covalent bonds. The changes in optical properties due to pressure are significant, such as the optical absorption and conductivity, which have increased as the band gap decreased. The performance of optoelectronic devices depends much on optical functions, and the compounds with higher pressure show greater performance. Pressure has an influence on mechanical properties because the presence of external pressure produces compounds with more ductility and anisotropy. The ductility and anisotropy, both under hydrostatic pressure and at ambient conditions, exhibit the trend: TlPbI₃ &gt; KPbI₃. Throughout the study, TlPbI₃ consistently outperforms KPbI₃ due to its superior physical properties across all evaluated parameters. We believe this investigation will contribute to the development of more efficient solar cells, ionizing radiation detectors, and advanced optoelectronic devices using inorganic KPbI₃ and TlPbI₃.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112747"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Properties of processes associated with the glass transition of water are isomorphic to those of other glass-formers","authors":"K.L. Ngai ,&nbsp;Yanhui Zhang ,&nbsp;S. Capaccioli ,&nbsp;Li-Min Wang","doi":"10.1016/j.chemphys.2025.112748","DOIUrl":"10.1016/j.chemphys.2025.112748","url":null,"abstract":"<div><div>Since its inception in 1979, the Coupling Model have predicted universality of the dynamic processes and their properties in glass-forming materials irrespective of physical structure and chemical composition. The three major dynamic processes are the caged dynamics at early times, the intermediary primitive and the Johari-Goldstein β relaxation, and the terminal structural α relaxation. They are coupled together, and thus their properties are interrelated and universal. Experiments and simulations data of many different classes of glass-forming materials analyzed over the past 45 years and collected in the review, <em>Prog. Mater. Sci.</em> <strong>2023</strong>, <em>139</em>, 101130, have verified extensively the prediction of universality of the interrelated properties. In this paper we performed critical tests of the universal interrelated properties of the three processes in water involved in its liquid-glass transition problem. The positive results from the tests show water is no exception. The universal properties found in water have the benefits of solving the glass transition problem of water and resolving the controversies that last over several decades. Controversies instead of solutions in the past were due to failure to include caged dynamics and Johari-Goldstein β relaxation and their linkage to the structural α relaxation of water in interpreting the experimental data.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112748"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Two- and three-body dispersion coefficients for interaction of Cu and Ag atoms with Group I, II, and XII elements","authors":"Harpreet Kaur ,&nbsp;Jyoti ,&nbsp;Neelam Shukla ,&nbsp;Bindiya Arora","doi":"10.1016/j.chemphys.2025.112731","DOIUrl":"10.1016/j.chemphys.2025.112731","url":null,"abstract":"<div><div>The mounting interest in conducting thorough analyses and studies of long-range interactions stems from their wide-ranging applications in cold atomic physics, making it a compelling area for research. In this work, we have evaluated long range van der Waals dispersion (vdW) interactions of Cu and Ag atoms with atoms of group I (Li, Na, K, Rb, Cs, and Fr), II (Be, Mg, Ca, Sr, and Ba), XII (Zn, Cd, and Hg) as well as singly charged ions of group II (Be<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Mg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Ca<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Sr<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Ba<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) and XII (Zn<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Cd<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Hg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) by calculating <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span>(two-body) and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> (three-body) vdW dispersion coefficients. In order to obtain these <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> coefficients, we have evaluated the dynamic dipole polarizability of the considered atoms using appropriate relativistic methods and the sum-over-states approach. To ascertain the accuracy of our results, we have compared the evaluated static dipole polarizabilities of Cu and Ag atoms and their oscillator strengths for dominant transitions with available literature. The calculated values of <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> dispersion coefficients have also been compared with the previously reported results.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112731"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}