Chemical Physics最新文献_第10页

Electronic shells regulate the geometric structures, stabilities and electronic properties of AlnCum (n = 10–15, m = 1–3) clusters 电子壳调节 AlnCum（n = 10-15，m = 1-3）团簇的几何结构、稳定性和电子特性

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-12 DOI: 10.1016/j.chemphys.2024.112417

HuiHui Yang , FaCheng Jin , HongJie Xue , LiMin Wei , ChenJun Zhang , ZhenYi Jiang , HongShan Chen

{"title":"Electronic shells regulate the geometric structures, stabilities and electronic properties of AlnCum (n = 10–15, m = 1–3) clusters","authors":"HuiHui Yang , FaCheng Jin , HongJie Xue , LiMin Wei , ChenJun Zhang , ZhenYi Jiang , HongShan Chen","doi":"10.1016/j.chemphys.2024.112417","DOIUrl":"10.1016/j.chemphys.2024.112417","url":null,"abstract":"<div>The properties of AlnCum (n = 10–15, m = 1–3) clusters are explored using genetic algorithm combined with density functional theory (GA-DFT). The geometric structures of Al-Cu binary clusters are spherical when the numbers of the valence electrons are around the magic number 40 predicted by Jellium model. The stabilities decrease as the number of doping Cu atom increases. The stabilities also relate to the electronic configurations. In Al13Cu-a cluster, the 3d orbitals of the central Cu atom interact strongly with the superatomic 1D orbitals and formed five bonding orbitals and five antibonding orbitals. The bonding orbitals are dominated by 3d orbitals of Cu, and antibonding orbitals are composed mainly of the superatomic 1D orbitals. The “50 valence electrons” (including 3d10 of Cu) form closed 1S21P63d101D102S21F142P6 shells, and this electronic configuration can be taken as the combination of 40-electron rule. The 3d electrons of Cu atom don’t affect the Jellium model of the cluster.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112417"},"PeriodicalIF":2.0,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990919","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

Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer 基于类石墨烯 BC3 单层的扶手椅型和之字形光电探测器中的光电效应

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-11 DOI: 10.1016/j.chemphys.2024.112416

Xi Fu , Jian Lin , Guangyao Liang , Wenhu Liao , Haixia Gao , Liming Li

{"title":"Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer","authors":"Xi Fu , Jian Lin , Guangyao Liang , Wenhu Liao , Haixia Gao , Liming Li","doi":"10.1016/j.chemphys.2024.112416","DOIUrl":"10.1016/j.chemphys.2024.112416","url":null,"abstract":"<div>The graphene-like BC3 monolayer has been experimentally prepared. In this paper, based on this BC3 monolayer, we built its armchair and zigzag photodetectors and studied linear and elliptical photogalvanic effects (PGEs) in these devices. It was found that produced photocurrents in the armchair and zigzag BC3 photodetectors mainly show cosine and sine relations on double times of linear or elliptical polarized angle, respectively. Moreover, since the decreasing of symmetry from D6H to C2v or Cs at the vacancy- and substitution-doping situations, the photocurrents in the armchair and zigzag BC3 photodetectors increased about 10–100 times, and the photocurrents even may be detected in experiments. Furthermore, the armchair and zigzag BC3 photodetectors are all polarization-sensitive for their high extinction ratios. In view of that the BC3 monolayer has been prepared, our work manifested great potential applications of the PGE-driven BC3 photodetectors in high performance and low energy-consumption optoelectronic and nanoelectronic devices.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112416"},"PeriodicalIF":2.0,"publicationDate":"2024-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142041203","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

Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa 在高达 25.3 GPa 的不同静水压环境下氧化亚铜的压力诱导结构相变和金属化

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-11 DOI: 10.1016/j.chemphys.2024.112414

Chuang Li , Lidong Dai , Haiying Hu , Meiling Hong

{"title":"Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa","authors":"Chuang Li , Lidong Dai , Haiying Hu , Meiling Hong","doi":"10.1016/j.chemphys.2024.112414","DOIUrl":"10.1016/j.chemphys.2024.112414","url":null,"abstract":"<div>High-pressure vibrational and electrical transport behaviors of cuprous oxide were systematically investigated in a diamond anvil cell through in-situ Raman spectroscopy and electrical conductivity measurements under different hydrostatic environments up to 25.3 GPa. Upon compression, Cu2O undergoes a series of structural transformations from Cu2O–I to Cu2O–Ia to Cu2O–Ib to Cu2O–II to Cu2O–III phases at the respective pressures of 1.7(2), 10.3(2), 12.9(3) and 21.0(2) GPa under non-hydrostatic condition. Meanwhile, the metallization of Cu2O at 19.5(3) GPa is well characterized by the variable-temperature electrical conductivity experiments. Under hydrostatic condition, the pressure delay of 0.6–1.6 GPa is detected in the phase transitions from Cu2O–Ia to Cu2O–Ib to Cu2O–II to Cu2O–III phases. Upon decompression, one huge discrepancy is observed in the Raman spectra and electrical conductivity before and after the metallization, which indicates the irreversibility of phase transitions under different hydrostatic environments.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112414"},"PeriodicalIF":2.0,"publicationDate":"2024-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141984792","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

Promotional effect of Sr modification on the catalytic oxidation of hydrogen chloride to chlorine over Cu/Y zeolite catalyst Sr 改性对 Cu/Y 沸石催化剂将氯化氢催化氧化成氯的促进作用

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-11 DOI: 10.1016/j.chemphys.2024.112410

Xiaoyan Sun, Yuxin Zhao, Yanjing Li, Yuanyuan Guo, Li Xia, Lili Wang, Shuguang Xiang

{"title":"Promotional effect of Sr modification on the catalytic oxidation of hydrogen chloride to chlorine over Cu/Y zeolite catalyst","authors":"Xiaoyan Sun, Yuxin Zhao, Yanjing Li, Yuanyuan Guo, Li Xia, Lili Wang, Shuguang Xiang","doi":"10.1016/j.chemphys.2024.112410","DOIUrl":"10.1016/j.chemphys.2024.112410","url":null,"abstract":"<div>Copper-based catalysts are regarded as highly promising catalysts for the oxidation of hydrogen chloride (HCl) to chlorine. This study involved the preparation of a range of copper-based catalysts via impregnation. The aim was to investigate the impact of Sr loading on the conversion rate of HCl in Cu/Y zeolite catalysts, through experimental analysis. The physicochemical properties of the catalyst were investigated using a series of characterization techniques. The experiment validated that the addition of Sr could improve the catalytic activity of Cu/Y zeolite catalyst and reduce the catalytic reaction temperature. The HCl conversion rate exceeded 89 %, with a spatial–temporal yield of approximately 2.75 <math><mrow><msup><mrow><msub><mi>g</mi><msub><mrow><mi>C</mi><mi>l</mi></mrow><mn>2</mn></msub></msub><msub><mi>g</mi><mrow><mi>c</mi><mi>a</mi><mi>t</mi></mrow></msub></mrow><mrow><mo>-</mo><mn>1</mn></mrow></msup><msup><mrow><mi>h</mi></mrow><mrow><mo>-</mo><mn>1</mn></mrow></msup></mrow></math> when the Sr loading amount was 1.5 %. The characterization results indicated that the addition of Sr further increased the proportion of highly dispersed copper. Additionally, molecular simulation techniques were employed to investigate the interaction between the reactants and the catalyst. Monte Carlo simulation showed that the adsorption capacity of zeolite for HCl was further enhanced by the addition of Sr. Molecular dynamics simulation showed that the addition of Sr reduced the diffusion of reactants in the catalyst support channel and promoted the catalytic reaction.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112410"},"PeriodicalIF":2.0,"publicationDate":"2024-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142041205","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

Electron momentum spectroscopy study of 1,3-dimethyladamantane: Methyl substitution effects on the outer valence orbitals 1,3 二甲基金刚烷的电子动量光谱研究：甲基取代对外价轨道的影响

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-08 DOI: 10.1016/j.chemphys.2024.112412

Noboru Watanabe, Keishi Fujiwara, Masahiko Takahashi

{"title":"Electron momentum spectroscopy study of 1,3-dimethyladamantane: Methyl substitution effects on the outer valence orbitals","authors":"Noboru Watanabe, Keishi Fujiwara, Masahiko Takahashi","doi":"10.1016/j.chemphys.2024.112412","DOIUrl":"10.1016/j.chemphys.2024.112412","url":null,"abstract":"<div>This paper investigates the effects of methyl substitution on the valence orbital momentum distributions of adamantane. Kinematically complete electron-impact ionization experiments on 1,3-dimethyladamantane are performed at an incident electron energy of 1.2 keV, and the resulting electron momentum profiles are compared with those of pristine adamantane. Moreover, the influences of molecular vibration and distorted-wave effects on the electron momentum profiles are examined. The highest occupied molecular orbital (HOMO) of adamantane, 7t2, is split into the 10b1, 18a1, and 12b2 orbitals in 1,3-dimethyladamantane. It is revealed that the momentum profile for the sum of the 10b1, 18a1, and 12b2 orbitals exhibits a markedly higher intensity at low momentum than that of the 7t2 parent orbital. This strongly suggests that the HOMO is spatially more extended when surface hydrogens are replaced with methyl groups, which causes an increase in the absorption cross section of the 3 s Rydberg excitation.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"586 ","pages":"Article 112412"},"PeriodicalIF":2.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141978477","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

Electrical conductivity of stevia rebaudiana-surfactant mixture aqueous solution: Roles of temperature and sugar substitute concentration 甜叶菊-表面活性剂混合物水溶液的导电性：温度和代糖浓度的作用

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-05 DOI: 10.1016/j.chemphys.2024.112406

Sameh Jebali, Ahmed El Aferni, Moez Guettari, Tahar Tajouri

{"title":"Electrical conductivity of stevia rebaudiana-surfactant mixture aqueous solution: Roles of temperature and sugar substitute concentration","authors":"Sameh Jebali, Ahmed El Aferni, Moez Guettari, Tahar Tajouri","doi":"10.1016/j.chemphys.2024.112406","DOIUrl":"10.1016/j.chemphys.2024.112406","url":null,"abstract":"<div>The investigation of stevia-surfactant systems is of significant importance for the extraction process of steviol molecules as well as for the formulation of food products. The present study investigates the electrical conductivity of aqueous solutions containing a sugar substitute and surfactant over a temperature range of 25–50 °C. The sugar-substitute, Stevia Rebaudiana, concentration Cs (g/mL), is ranged from 0.047 to 0.6. The surfactant, Sodium bis(2-ethylhexyl) sulfosuccinate (AOT), has a concentration range of 1.4 ≤CAOT (g/L)≤ 6. The degree of ionization in ionic micelles, <math><mrow><mi>α</mi></mrow></math>, is determined by examining the conductivity of AOT in Stevia-free water, where complete micelle dissociation is observed. In the presence of Stevia Rebaudiana, a significant exponential decay in system conductivity with respect to the concentration of the sugar substitute is observed. Empirical equations were introduced to describe this behavior. The temperature dependence of conductivity is modeled using an Arrhenius equation. We postulate the formation of pseudo-micelles arising from interactions between the sugar substitute and surfactant, characterized by an effective degree of ionization in ionic micelles, αe.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"586 ","pages":"Article 112406"},"PeriodicalIF":2.0,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141932602","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

Single-Layer InGeS: Robust direct Bandgap, super high electron Mobility, long-lived Carriers, and Ohmic contact for Next-Generation Field-Effect transistors 单层 InGeS：稳健的直接带隙、超高电子迁移率、长寿命载流子和欧姆接触，适用于下一代场效应晶体管

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-05 DOI: 10.1016/j.chemphys.2024.112409

Jie Cheng , Chao Zhang , Jia-Yu Bao , Wen-Bo Yuan , Yong-Sheng Xie , Zhi Long , Wen-Hao Song , Guo-Ping Lei , Chun-Ming Yang , Yong Wei , Shi-Fa Wang , Lei Hu

{"title":"Single-Layer InGeS: Robust direct Bandgap, super high electron Mobility, long-lived Carriers, and Ohmic contact for Next-Generation Field-Effect transistors","authors":"Jie Cheng , Chao Zhang , Jia-Yu Bao , Wen-Bo Yuan , Yong-Sheng Xie , Zhi Long , Wen-Hao Song , Guo-Ping Lei , Chun-Ming Yang , Yong Wei , Shi-Fa Wang , Lei Hu","doi":"10.1016/j.chemphys.2024.112409","DOIUrl":"10.1016/j.chemphys.2024.112409","url":null,"abstract":"<div>Two-dimensional (2D) materials holding appropriate bandgaps, high carrier mobility, and long carrier lifetime require to be urgently explored as electronic devices such as field effect transistors (FETs) become more and more miniaturized. Herein, single-layer (SL) InGeS is thoroughly investigated using first-principles calculations. Theoretical results confirm SL InGeS has nice thermal and dynamical stability at 300 K. SL InGeS holds a direct bandgap of 1.28 eV by HSE06, and its electrons and holes are inherently located at different atomic regions. In the visible range, SL InGeS displays a maximum optical absorption of ∼ 5 × 105 cm−1, surpassing that of most known 2D materials. Furthermore, SL InGeS possesses high electron mobility (∼11100 cm2 V−1 s−1) and relatively low hole mobility (∼1000 cm2 V−1 s−1), and its carrier lifetime is as long as 4.99 ns. In addition, an Ohmic contact is designed in the graphene/InGeS heterojunction, implying small current resistance. In brief, all these scientific findings promise SL InGeS is a hopeful candidate in ultrathin FET devices.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"586 ","pages":"Article 112409"},"PeriodicalIF":2.0,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141932540","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

Performance and sensitivity mechanism of the 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB) 1,3,5-三硝基-2,4,6-三硝基氨基苯（TNTNB）的性能和灵敏度机制

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-05 DOI: 10.1016/j.chemphys.2024.112407

Wen-Shuo Yuan, Fu-Sheng Liu, Qi-Jun Liu

引用次数: 0

Enhanced photocatalytic removal of tetracycline by ZnO/NiCo2O4 through the construction of a p-n heterojunction 通过构建 p-n 异质结提高 ZnO/NiCo2O4 光催化去除四环素的能力

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-03 DOI: 10.1016/j.chemphys.2024.112396

Seyed Ali Hosseini Moradi

{"title":"Enhanced photocatalytic removal of tetracycline by ZnO/NiCo2O4 through the construction of a p-n heterojunction","authors":"Seyed Ali Hosseini Moradi","doi":"10.1016/j.chemphys.2024.112396","DOIUrl":"10.1016/j.chemphys.2024.112396","url":null,"abstract":"<div>A new ZnO/NiCo2O4 photocatalyst was synthesized to develop systems for removing pharmaceutical pollutants. Various properties of the synthesized nanocomposite such as crystal structure, morphology, optical activity, chemical composition, electrochemical functions, and energy band structure were investigated. The study on tetracycline removal showed that the catalytic activity of the ZnO/NiCo2O4 nanocomposite (0.0426 min−1) is significantly higher compared to ZnO and NiCo2O4 individually. Morphology images confirmed the creation of a heterojunction between rice-shaped ZnO and NiCo2O4 nanoparticles. In photoluminescence and electrochemical impedance analyses, the nanocomposite displayed the weakest signal among its components, suggesting effective control of recombination and charge carrier transfer. The combination of NiCo2O4 with ZnO resulted in increased light absorption in the visible spectrum, contributing to its photocatalytic performance. The energy band structure of ZnO and NiCo2O4 was examined, presenting a detailed explanation of the most likely mechanism for the improved photocatalytic activity.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112396"},"PeriodicalIF":2.0,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141985028","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

DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene 二十面体和八面体氮化铍 (Be3N2)x 富勒烯类似物设计与优化的 DFT 研究。与等轴对称碳富勒烯的比较研究

IF 2 3区化学

Chemical Physics Pub Date : 2024-08-02 DOI: 10.1016/j.chemphys.2024.112398

K. Nehdi , T. Larbi , O. Khaldi , K. Doll , M. Amlouk

{"title":"DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene","authors":"K. Nehdi , T. Larbi , O. Khaldi , K. Doll , M. Amlouk","doi":"10.1016/j.chemphys.2024.112398","DOIUrl":"10.1016/j.chemphys.2024.112398","url":null,"abstract":"<div>In this contribution, based on density Functional Theory, we focus on studying the structural and dynamic stability of octahedral and icosahedral beryllium nitride (Be3N2)x fullerenes and their symmetry equivalent carbon molecules. The icosahedron structure of beryllium nitride and carbon-based fullerenes shows hybrid features, between a sphere and a polyhedron. Nevertheless, the cohesive energies of carbon fullerenes are slightly lower than those of beryllium nitride based on Be3N2 units. Although icosahedral Ih (1,1) and Ih (2,2) (Be3N2)30 and (Be3N2)120 are energetically slightly less favorable than their corresponding carbon fullerenes, they showed chemically stable structures. IR & Raman spectra are also simulated using a coupled-perturbed KS/HF scheme permitting their identification. Importantly, no imaginary frequency is recorded in their vibrational spectra which confirms an inherent dynamic stability. These results provide valuable insights that can be extrapolated to other noncarbon nanostructures containing pentagonal rings or pentagonal defects.</div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"586 ","pages":"Article 112398"},"PeriodicalIF":2.0,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141932600","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