Article
Chemistry, Physical
Jake A. Tan, Soon Teh, Jer-Lai Kuo
Summary: The structures, binding energies, and vibrational spectra of the formyl ion and its rare gas tagged counterparts were studied, revealing a linear structure and the increase in binding interaction with different rare gases. Modulation of Fermi resonance interaction was demonstrated by changing the rare gas in the solvation shell for the formyl ion.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Joshua H. Marks, Evangelos Miliordos, Michael A. Duncan
Summary: RG(n)-Co+(H2O) cation complexes (RG = Ar, Ne, He) are generated in a supersonic expansion by pulsed laser vaporization for further study with infrared laser photodissociation spectroscopy, showing systematic variations in structures and vibrational frequencies due to interaction with rare gas atoms.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Spectroscopy
Lulu Li, Jianlei Xue, Yong Liu, Bing Yan
Summary: Computations were carried out on the potential energy curves (PECs) of Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule using various methods, and spectroscopic constants and transition properties were calculated. The results were compared with experimental and theoretical works, showing reasonable agreement. This study provides valuable insights into the electronic structure and spectroscopy of Zn-RG van der Waals molecules.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Wei Shangguan, Cuixia Yan, Wenqing Li, Chen Long, Liming Liu, Chenchen Qi, Qiuyang Li, Yan Zhou, Yurou Guan, Lei Gao, Jinming Cai
Summary: A new class of two-dimensional semiconductor materials with a wide band gap, excellent stability, and high mobility has been discovered. These materials have great potential for applications in optics and electronic devices.
Article
Chemistry, Inorganic & Nuclear
Rebeca Lara Garnica, Raquel J. Rama, Isabelle Chambrier, Gabriele Agonigi, David L. Hughes, Elena Lalinde, Manfred Bochmann, Julio Fernandez-Cestau
Summary: The syntheses and structures of a series of complexes based on the (CC)-C-?-chelated Au(III) unit were reported. The X-ray structures revealed varied dispositions determined by the different coordination modes of Ag(I) or Cu(I). The complexes showed bright photoluminescence in the solid state and in PMMA films, dominated by (IL)-I-3((CC)-C-?) transitions with indirect effects from the rest of the molecules.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: The present study investigates the factors influencing the structure, stability, and bonding character of T-shaped and linear intermediates observed in recent investigations of He(HeHHe+), He(NeHNe+), and He(ArHAr+) potential energy surfaces. The molecular electrostatic potential of NgHNg+ plays a major role in determining the topology of the potential energy surfaces, the absolute and relative stability of the intermediates, and their bonding situation. This study is enlightened by Symmetry-Adapted Perturbation Theory and a recently proposed method of bonding analysis for noble-gas compounds.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Sudip Pan, Sai Manoj N. V. T. Gorantla, Devaborniny Parasar, H. V. Rasika Dias, Gernot Frenking
Summary: The synthesis of copper and gold complexes containing homoleptic carbonyl cations is reported, along with structural data on rare trimetallic complexes. Silver and gold cations exhibit linear structures, while copper cations show a bending angle due to strong interaction with anions. Fe(CO)(5) ligands adopt different orientations in the cations, with distinct symmetry for each metal cation. Bond dissociation energies and orbital interactions between the ligands and metal cations are also analyzed.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Biswajit Mohanty, Gopal Avashthi
Summary: In this study, a high throughput computational approach was used to investigate the adsorption and separation properties of C8-C12 hydrocarbons on a tube-shaped metallo-cavitand, pillarplex (PPX). The results showed that Cu-PPX exhibited a higher binding affinity with the hydrocarbons compared to Ag-PPX. The thermodynamic properties and simulations demonstrated that Cu-PPX and Au-PPX were the ideal hosts for storing hydrocarbons at ambient conditions.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Yuriko Ono, Takuro Tsutsumi, Yu Harabuchi, Tetsuya Taketsugu, Yasuhiko Fujii
Summary: This article analyzed the carbon isotope effects in the CO/[M(CO)(n)](+) (M = Cu, Ag, Au; n = 1-4) complex system using density functional theory calculations. It was found that the isotope equilibrium constant changes with the coordination number of CO to the complex as the temperature changes.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Bing-Bing Li, Hong-Yan Ma, Gui-Chang Wang
Summary: Semi-hydrogenation of acetylene is important, and Cu-1/Al2-& delta;O3 catalyst shows excellent stability and high selectivity for ethylene production. DFT calculations reveal that surface OH species play a role in stabilizing Cu-1/Al2-& delta;O3 and enhancing its catalytic performance. Alloys of VIIIB (Cu, Ni) and IB (Ni, Cu) metals demonstrate high activity and ethylene selectivity, making them potential efficient catalysts for acetylene selective hydrogenation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Cristiana Cesari, Beatrice Berti, Francesco Calcagno, Cristina Femoni, Marco Garavelli, Maria Carmela Iapalucci, Ivan Rivalta, Stefano Zacchini
Summary: The study revealed a case of polymerization isomerism in cluster chemistry when [Co(CO)(4)](-) reacts with M(I) compounds (M = Cu, Ag, Au), resulting in the formation of trinuclear clusters with unique molecular structures. This phenomenon was further explored both experimentally and theoretically, demonstrating that dimerization occurs in the solid state only with Ag species, while Cu and Au species exist as monomers.
Article
Chemistry, Multidisciplinary
Werner E. van Zyl, C. W. Liu
Summary: This article describes the formation of superatoms by nanoclusters of Group 11 metals stabilized by dichalcogenido and hydrido ligands, and their relationship with precursor hydrido clusters. It is found that the formation of superatoms involves the loss of hydrides and release of H-2 gas, indicating internal self-redox reactions that require a similar core structure.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Nikolaos V. Tzouras, Ekaterina A. Martynova, Xinyuan Ma, Thomas Scattolin, Benjamin Hupp, Hendrik Busen, Marina Saab, Ziyun Zhang, Laura Falivene, Gianmarco Pisano, Kristof Van Hecke, Luigi Cavallo, Catherine S. J. Cazin, Andreas Steffen, Steven P. Nolan
Summary: Novel and simple synthetic routes to carbene-metal-amido (CMA) complexes of copper, silver and gold were developed for photonic applications. The use of mild bases and sustainable solvents allowed for reactions to be conducted in air and at room temperature, yielding high amounts of targeted compounds. The photophysical studies demonstrated that the metal plays a key role in determining the occurrence of fluorescent or phosphorescent states, with potential applications beyond luminescence.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi
Summary: Weakly bound CO2-Rg(2) trimers were studied using high-resolution infrared spectroscopy, and their vibrational shifts were compared to those of CO2-Rg dimers. The findings suggest that the trimer shifts are slightly more positive than expected.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shuangping Wang, Liangliang Chen, Baoqiang Xu, Wenlong Jiang, Lingxin Kong, Bin Yang, Heng Xiong, Chao Qu, Teng Zhang, Shanhui Zhang, Jiayou Cui, Zhunqin Dong
Summary: This study proposes an innovative method for vacuum gasification separation of Ag-Cu-Au alloy. The saturated vapor pressure and activities of Au-Cu and Ag-Cu-Au alloys are theoretically calculated. The results demonstrate the accuracy and reliability of the calculated activities of Au-Cu alloy. Based on activity prediction, the separation coefficients of Au-Cu alloy are calculated. The vapor-liquid equilibrium composition and equilibrium phase diagram of Au-Cu and Ag-Cu-Au alloys are calculated, and vapor-liquid equilibrium experiments are conducted for Ag-Cu-Au alloy.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)