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The inextricable links among adjacency matrix, incidence matrix, and topological indices
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-26 DOI: 10.1016/j.chemphys.2024.112589
P. Manivannan , M. Sundarakannan
{"title":"The inextricable links among adjacency matrix, incidence matrix, and topological indices","authors":"P. Manivannan ,&nbsp;M. Sundarakannan","doi":"10.1016/j.chemphys.2024.112589","DOIUrl":"10.1016/j.chemphys.2024.112589","url":null,"abstract":"<div><div>Graph matrices provide a concise and structured representation of molecules, facilitating the application of graph theory in the field of molecular chemistry. In this research, we used three types of graph matrices: the adjacency matrix, the incidence matrix, and the distance matrix, to establish the inherited relationship between a few topological indices and their associated graph matrices. Also, we derived a new formula to count the number of triangles in a simple graph using the singular values of graph matrices. The sum of all elements of a matrix <span><math><mrow><mi>S</mi><mi>u</mi><mrow><mo>(</mo><mi>A</mi><mo>)</mo></mrow></mrow></math></span> plays a vital role in establishing these relations. For this study, both distance-based and degree-based indices were taken into account. We explored the topological indices of the cartesian product of a graph and the subdivision graphs of a given graph using graph matrices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112589"},"PeriodicalIF":2.0,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164857","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}
引用次数: 0
Homogeneous-dispersed Bi-Ag bimetals over mesoporous TiO2 for enhanced photocatalytic reduction of nitrate
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-24 DOI: 10.1016/j.chemphys.2024.112590
Xing-Fei Guo , Quan Li , Hai-Tao Ren , Jing Wang , Xu Han
{"title":"Homogeneous-dispersed Bi-Ag bimetals over mesoporous TiO2 for enhanced photocatalytic reduction of nitrate","authors":"Xing-Fei Guo ,&nbsp;Quan Li ,&nbsp;Hai-Tao Ren ,&nbsp;Jing Wang ,&nbsp;Xu Han","doi":"10.1016/j.chemphys.2024.112590","DOIUrl":"10.1016/j.chemphys.2024.112590","url":null,"abstract":"<div><div>Mesoporous TiO<sub>2</sub> with a homogeneous Bi-Ag bimetallic distribution (Bi@Ag@MTs) can be obtained by calcination of a titanium-based metal organic framework (MOF, MIL-125) with Bi and Ag loading and applied to the photocatalytic reduction of nitrate using formic acid as a hole scavenger. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscope (TEM) and energy dispersive spectrometer (EDS) analyses show that Ag(I) and Bi(III) are present in MTs as fine clusters and Bi@Ag@MTs have a specific pancake structure, which provides a good carrier for photocatalytic reaction. The contents of Ag and Bi in Bi@Ag@MTs can be up to 2.28 wt% and 0.54 wt% analysed by Inductively Coupled Plasma-Optical Emission Spectrometer (ICP-OES). Under UV irradiation, Bi@Ag@MTs(0.2,0.4) showed a high reduction rate (3.28 h<sup>−1</sup>, 4.2 times that of P25), high conversion (100 %, 1.3 times that of P25) and high N<sub>2</sub> selectivity (89.2 %, 2.1 times that of P25) for nitrate reduction. In addition, Bi@Ag@MTs(0.2,0.4) showed good reusability, with the respective NO<sub>3</sub><sup>−</sup> conversion and N<sub>2</sub> selectivity still reaching 82.2 % and 78.0 % after four cycles. X-ray photoelectron spectroscopy (XPS) analysis showed that under UV irradiation, part of Ag(I) would be reduced to Ag<sup>0</sup>, and the formed Ag-Ag<sub>2</sub>O structure helped to improve the photocatalytic activity of the catalyst. This preparation strategy provides assistance in the design of photocatalytic materials with significant activity and durability for nitrate reduction.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112590"},"PeriodicalIF":2.0,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164854","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}
引用次数: 0
First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-21 DOI: 10.1016/j.chemphys.2024.112588
Muhammad Jawad , Amin Ur Rahman , Shafaat Hussain Mirza , Sikander Azam , Noor ul Amin , Abdullah M. Al-Enizi , Amna Parveen
{"title":"First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material","authors":"Muhammad Jawad ,&nbsp;Amin Ur Rahman ,&nbsp;Shafaat Hussain Mirza ,&nbsp;Sikander Azam ,&nbsp;Noor ul Amin ,&nbsp;Abdullah M. Al-Enizi ,&nbsp;Amna Parveen","doi":"10.1016/j.chemphys.2024.112588","DOIUrl":"10.1016/j.chemphys.2024.112588","url":null,"abstract":"<div><div>The study investigates the optical properties and thermal stability of indium-based delafossites, specifically XInO<sub>2</sub> oxides. It found that RbInO<sub>2</sub> has a direct band gap at the Γ-point, while LiInO<sub>2</sub> has an indirect band gap. Substituting Li with Rb reduced the band gap from 3.42 eV to 1.02 eV. The study of TDOS and PDOS<!--> <!-->offers a valuable understanding of the active involvement of different atoms and their electronic state in the transitions. The dielectric function analysis showed negative ε<sub>1</sub>(ω) above 9 eV, indicating reflective properties. The change from Li to Rb altered the absorption spectrum, revealing potential for optoelectronic applications. The study also confirmed the compounds strong thermoelectric performance at various temperatures.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112588"},"PeriodicalIF":2.0,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164851","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}
引用次数: 0
Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-21 DOI: 10.1016/j.chemphys.2024.112593
Pallavi N. Rekhate, Praful S. Patil, Tanaya G. Thakare, Sourav N. Devatkar, Nagaiyan Sekar
{"title":"Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study","authors":"Pallavi N. Rekhate,&nbsp;Praful S. Patil,&nbsp;Tanaya G. Thakare,&nbsp;Sourav N. Devatkar,&nbsp;Nagaiyan Sekar","doi":"10.1016/j.chemphys.2024.112593","DOIUrl":"10.1016/j.chemphys.2024.112593","url":null,"abstract":"<div><div>The core E, obtained on replacing one -NH- with -S- demonstrates the lowest energy gap among observed cores, with values of 3.26 eV in B3LYP and 5.63 eV in CAM-B3LYP. This small energy gap between the HOMO and LUMO facilitates enhanced charge transfer. Among cores A, B, and C, N(CH<sub>3</sub>)<sub>2</sub>-substituted thioepindolidiones (core B) shows the highest vertical excitation, while the N(CH<sub>3</sub>)<sub>2</sub>-substituted thiazaepindolidione (core E) ranks highest among the cores D, E and F. Core B exhibits the greatest linear polarizability (α), while core E has the highest first-order hyperpolarizability, making them the suitable candidates for nonlinear optical (NLO) applications. Cores A, B, and C, with their symmetric structures, have zero dipole moment, effectively cancelling out each other’s dipoles. Oxoepindolidione shows excellent stability, demonstrated by higher ionization potential (IP), hardness (η), hyperharness (Γ), and energy gap. NO<sub>2</sub> substitution generally provides the best performance across most density functional theory (DFT) descriptors.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112593"},"PeriodicalIF":2.0,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164679","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}
引用次数: 0
Transport behaviour of chaotropic and kosmotropic anions within unmodified and polyelectrolyte modified conical nanopore
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-20 DOI: 10.1016/j.chemphys.2024.112592
M. Hamza Ali Haider , Mubarak Ali , M. Omer Farooq , Wolfgang Ensinger
{"title":"Transport behaviour of chaotropic and kosmotropic anions within unmodified and polyelectrolyte modified conical nanopore","authors":"M. Hamza Ali Haider ,&nbsp;Mubarak Ali ,&nbsp;M. Omer Farooq ,&nbsp;Wolfgang Ensinger","doi":"10.1016/j.chemphys.2024.112592","DOIUrl":"10.1016/j.chemphys.2024.112592","url":null,"abstract":"<div><div>The study examined the transport behaviour of chaotropic and kosmotropic anions within a negatively charged and a positively charged conical nanopore. The chaotropic and kosmotropic anions did not alter the surface charge of the unmodified nanopore. All of the anions exhibited a positive rectified current voltage (<em>I-V</em>) curve when exposed to an unmodified conical nanopore. The surface charge of the unmodified nanopore was switched to positive through functionalisation with a positively charged polyelectrolyte. The chaotropic anion may have adsorbed on the hydrophobic regions of the surface, culminating in surface charge neutralisation. Among the kosmotropic anions, chromate, which is a multivalent anion, altered the surface charges of the modified nanopore. Additionally, ionic transport behaviour of K<sup>+</sup> ions was examined under a range of different pH conditions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112592"},"PeriodicalIF":2.0,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164855","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}
引用次数: 0
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-19 DOI: 10.1016/j.chemphys.2024.112586
Wei Ge , Hengheng Mao , Jun Chen , Hui Liu , Fanfei Min , Yi Zhu , Shaoxian Song
{"title":"Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level","authors":"Wei Ge ,&nbsp;Hengheng Mao ,&nbsp;Jun Chen ,&nbsp;Hui Liu ,&nbsp;Fanfei Min ,&nbsp;Yi Zhu ,&nbsp;Shaoxian Song","doi":"10.1016/j.chemphys.2024.112586","DOIUrl":"10.1016/j.chemphys.2024.112586","url":null,"abstract":"<div><div>The alkali fusion of quartz by NaOH at atomic level was studied using reactive force field molecular dynamic (ReaxFF MD) simulations. It was found that NaOH activates quartz through two ways: one is that the OH<sup>-</sup> ions interact with the hydroxyl groups on quartz surface to form water molecules and ionic bonds, the other one is that the violently moving Na<sup>+</sup> ions break the Si-O bonds both on the surface and inside of the quartz. Due to the confinement effect, Si atoms can only vibrate in a narrow region. However, the breakage of the Si-O bond results in an increase in the number of Q3, the appearance of Q2, Q1, Q0, and the disruption of the quartz network structure. The above findings provide a deep insight into the alkali fusion of quartz, and demonstrate that to active the quartz surface using low-alkali dosage is theoretically feasible.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112586"},"PeriodicalIF":2.0,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164678","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}
引用次数: 0
Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-19 DOI: 10.1016/j.chemphys.2024.112587
Mushtaq Ali , Fahim Ahmed , Sikander Azam , Hafiz Naveed Shahzad , Mian Kashif Mehmood , Muhammad Jawad
{"title":"Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework","authors":"Mushtaq Ali ,&nbsp;Fahim Ahmed ,&nbsp;Sikander Azam ,&nbsp;Hafiz Naveed Shahzad ,&nbsp;Mian Kashif Mehmood ,&nbsp;Muhammad Jawad","doi":"10.1016/j.chemphys.2024.112587","DOIUrl":"10.1016/j.chemphys.2024.112587","url":null,"abstract":"<div><div>Using density functional theory (DFT) calculations, this research explores the potential of Cs<sub>2</sub>AlAgI<sub>6</sub> for thermoelectric and optoelectronic applications. The elemental combination and crystal structure of Cs<sub>2</sub>AlAgI<sub>6</sub> make it a promising contender for these applications. DFT allows for very accurate prediction of the electrical, structural, optical, elastic, thermodynamic, and thermoelectric characteristics of Cs<sub>2</sub>AlAgI<sub>6</sub>. Furthermore, Cs<sub>2</sub>AlAgI<sub>6</sub> is implied to be stable, which is confirmed by the tolerance factor (0.96), formation energy (−2.85 eV), and elastic constants. In a more thorough examination of the WIEN2K code, we also look at thermodynamic and optical characteristics as well as thermoelectric characteristics. The predicted high absorption coefficient in the visible and ultraviolet range shows significant potential for the advancement of solar cells. This work lays the groundwork for future theoretical and practical investigations of Cs<sub>2</sub>AlAgI<sub>6</sub>, which might result in significant breakthroughs in thermoelectric and optoelectronic technologies and help to design non-toxic, inorganic perovskite solar cells.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112587"},"PeriodicalIF":2.0,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164852","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}
引用次数: 0
Quantum computational investigation of structural, energetic, and optical properties of quantum dots derived from 2D germagraphene
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-16 DOI: 10.1016/j.chemphys.2024.112580
Hassan Chataoui , Ayoub Abdelkader Mekkaoui , Hicham Ben El Ayouchia , Zouhair Lakbaibi , Hafid Anane , Soufiane El Houssame
{"title":"Quantum computational investigation of structural, energetic, and optical properties of quantum dots derived from 2D germagraphene","authors":"Hassan Chataoui ,&nbsp;Ayoub Abdelkader Mekkaoui ,&nbsp;Hicham Ben El Ayouchia ,&nbsp;Zouhair Lakbaibi ,&nbsp;Hafid Anane ,&nbsp;Soufiane El Houssame","doi":"10.1016/j.chemphys.2024.112580","DOIUrl":"10.1016/j.chemphys.2024.112580","url":null,"abstract":"<div><div>Recently, 2D materials for opto-electronic applications have been discovered. Hence, graphene distinguishes itself owing to aromatic characteristics and confinement of electrons within 2D framework. However, the zero-band gap issue of graphene led to developing novel 2D graphene-based materials to induce band gap energy. Herein, we employed theoretical approaches to investigate the properties of quantum dots derived from atomically thin 2D germagraphene (GeC). This study focuses on structural, energetic, and optical properties, examining geometrical parameters such as relative positions of C<img>Ge and C<img>C bonds and exploring the mechanisms of conjugation and hyperconjugation. The calculations demonstrate that the cooperative effects of bonds are pivotal to stability and properties of quantum dots. To assess optical properties, TD-DFT is employed, while LOL and ELF calculations provide insights into their electronic distributions. All studied GeC quantum dots exhibit low band gaps and outstanding optical properties, making them promising candidates for development of semiconductors and optoelectronics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112580"},"PeriodicalIF":2.0,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164677","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}
引用次数: 0
Predicting glass transition temperatures for OLED organics with random forest algorithm
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-16 DOI: 10.1016/j.chemphys.2024.112579
Xinliang Yu
{"title":"Predicting glass transition temperatures for OLED organics with random forest algorithm","authors":"Xinliang Yu","doi":"10.1016/j.chemphys.2024.112579","DOIUrl":"10.1016/j.chemphys.2024.112579","url":null,"abstract":"<div><div>Organic light-emitting diodes (OLEDs) have attracted much attention because of their excellent performance advantages in color quality, viewing angle, flexibility and manufacture. Their glass transition temperatures (<em>T</em><sub>g</sub>s) directly determine the thermal stability and define the potential applications. In this work, after generation of 499 Dragon molecular descriptors, a quantitative structure–property relationship (QSPR) model was generated for correlating <em>T</em><sub>g</sub>s of 2091 OLED molecules with their Dragon descriptors, by applying random forest algorithm. After excluding two outliers, the best random forest model with a determination coefficient (<em>R</em><sup>2</sup>) of 0.956 and a root-mean-square (<em>rms</em>) error of 12.85 K for the training set of 1880 OLED molecules, achieved test set <em>R</em><sup>2</sup> of 0.850 and <em>rms</em> = 18.07 K for 209 OLED molecules. The random forest model suggested was found to be accurate in comparison with previous QSPR models reported on <em>T</em><sub>g</sub>s of OLED molecules.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112579"},"PeriodicalIF":2.0,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164673","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}
引用次数: 0
On the sensitivity of pristine and alkaline earth metal-decorated porphyrin-like porous C24N24 fullerenes toward dichlorosilane toxic gas: A DFT study
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-15 DOI: 10.1016/j.chemphys.2024.112582
Mahmoud A.A. Ibrahim , Nayra A.M. Moussa , Al-shimaa S.M. Rady , Gamal A.H. Mekhemer , Mohamed A. El-Tayeb , Shahzeb Khan , Mahmoud E.S. Soliman
{"title":"On the sensitivity of pristine and alkaline earth metal-decorated porphyrin-like porous C24N24 fullerenes toward dichlorosilane toxic gas: A DFT study","authors":"Mahmoud A.A. Ibrahim ,&nbsp;Nayra A.M. Moussa ,&nbsp;Al-shimaa S.M. Rady ,&nbsp;Gamal A.H. Mekhemer ,&nbsp;Mohamed A. El-Tayeb ,&nbsp;Shahzeb Khan ,&nbsp;Mahmoud E.S. Soliman","doi":"10.1016/j.chemphys.2024.112582","DOIUrl":"10.1016/j.chemphys.2024.112582","url":null,"abstract":"<div><div>Sensitivity of pristine and alkaline earth metal (AEM)-decorated porphyrin-like porous C<sub>24</sub>N<sub>24</sub> fullerenes toward dichlorosilane (DCS) toxic gas was elucidated in the fashion of the DCS∙∙∙C<sub>24</sub>N<sub>24</sub> and ∙∙∙Be/Mg/Ca@C<sub>24</sub>N<sub>24</sub> complexes. Based on the findings, decorating the C<sub>24</sub>N<sub>24</sub> fullerene with AEM increased its adsorption efficiency toward DCS. From the energetic quantities, DCS∙∙∙Mg@C<sub>24</sub>N<sub>24</sub> complex exhibited the most considerable negative adsorption/interaction energies with values up to –15.32/–19.45 kcal/mol. From symmetry-adapted perturbation theory (SAPT), the electrostatic force was identified as the primary constituent beyond the adsorption process within the investigated complexes. The insights drawn from the quantum theory of atoms in molecules (QTAIM) analysis were consistent with the closed-shell characteristics of the interactions within the inspected complexes. The spontaneous and exothermic characteristics of the investigated complexes were demonstrated via the obtained negative values of thermodynamic parameters. The current emerging results declared the potential uses of C<sub>24</sub>N<sub>24</sub> and AEM@C<sub>24</sub>N<sub>24</sub> fullerenes as promising candidates for sensing DCS molecule.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112582"},"PeriodicalIF":2.0,"publicationDate":"2024-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164853","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}
引用次数: 0
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