Article
Chemistry, Physical
Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty
Summary: Recent findings on the enhancement of noble gas-noble metal bonding strength through hydrogen doping have led to the exploration of noble gas inserted neutral compounds involving noble metal trimeric ions. Computational methods were used to investigate the structures, stabilities, and charge distribution of the predicted molecules. The results suggest that the noble gas-metal bond has partial covalent character. The study also indicates that these predicted molecules could potentially be prepared and characterized experimentally.
Article
Chemistry, Physical
Alvaro Munoz-Castro, Guocang Wang, Tharun Teja Ponduru, H. V. Rasika Dias
Summary: In this study, coinage metal-ether complexes supported by N-heterocyclic carbenes were synthesized, characterized, and computationally analyzed. The complexes showed a notable ability to bind Et2O and H2O, which is attributed to a sigma-hole bonding mechanism with an almost linear disposition. This enhanced ability surpasses that of non-covalent interactions involving main group species.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Optics
Tevin Ding, Daniel Lin, Guowen Ding
Summary: This article discusses the effect of deposition conditions on the properties of nanostructural materials, particularly the refractive index of thin-metal alloys. By deriving a model based on the properties of the alloy's main elements, the refractive index of untested alloys under specific deposition conditions can be accurately predicted.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Carolina Olea-Ulloa, Raul Guajardo-Maturana, Peter L. Rodriguez-Kessler, Alvaro Munoz-Castro
Summary: This study investigates the use of various N-heterocyclic carbene (NHC) coordinated to coinage metals to generate mechanical bonds for efficient molecular motors. It reveals the nature of mechanical bonds formation in [(NHC-M)2pyz]2+ (M = Cu, Ag, Au; pyz = pyrazine) complexes. The formation of NHC-M pyrazine interaction is mainly determined by the electrostatic characteristics of NHC-M caps and the Lewis basic features of the aromatic pyrazine ring with percentages of 69.9%, 71.8%, and 68.8% for Cu, Ag, and Au species, respectively. The rotational barrier, influenced by the NHC-M pyrazine interaction and structural arrangements, is calculated at 10.2, 8.6, and 6.0 kcal mol-1 for Cu, Ag, and Au, respectively. The relativistic effects on the N-coinage metal bond interaction are crucial in explaining the observed rotational barrier. The theoretical evaluation of mechanical bonds provides valuable insights into the interaction and how structural factors affect the formation of molecular motors, which can guide design and synthesis efforts.
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Physical
Eunhak Lim, Jiyoung Heo, Xinxing Zhang, Kit H. Bowen, Sang Hak Lee, Seong Keun Kim
Summary: The study reveals that small anionic metal clusters (Cu, Ag, and Au) can activate CO2 and form a complex with it, providing a new insight for the catalytic conversion of CO2 on metal surfaces.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Crystallography
Chen-Kai Qiao, Jian-Wei Wei, Lin Chen
Summary: This review article summarizes the ab initio calculation of the Compton scattering process and focuses on several approaches, including the free electron approximation, impulse approximation, incoherent scattering function/incoherent scattering factor, and scattering matrix. The main features and available ranges of these approaches are discussed, along with a brief introduction to databases and applications for Compton scattering.
Article
Chemistry, Physical
Hongfei Li, Huiyan Zhao, Zun Xie, Chenggang Li, Chunyuan Bai
Summary: The stability and catalytic activity of Au30M12 (M = Au, Ag, Cu, Pt) icosahedral clusters were investigated using density functional theory. Doping 12 atoms made the structure more compact and enhanced binding capacity for CO. The calculations showed that on Au30Ag12 surfaces, active sites can be quickly reactivated to prevent catalyst poisoning.
CHEMICAL PHYSICS LETTERS
(2021)
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)
Article
Physics, Multidisciplinary
Xiyuan Sun, Kaiming Wang, Pengfei Yin, Yi Zhang, Gang Jiang
Summary: The stability, magnetic properties, and bonding characters of Co5M clusters (M=Y-Ag) were investigated using the DFT method. The results show that doping atoms significantly influence the stability, with Tc and Ru enhancing the total magnetic moment compared to pure Co-6 clusters. The total magnetic moments mainly come from the d electrons of Co and M atoms, and Co-Co and Co-M bonds exhibit partial covalent nature.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
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, 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
Yugai Huang, Hui-Li Lu, Zhao-Xu Chen
Summary: Density functional calculations and microkinetic simulations were performed to investigate the transformation of acetylene on Pd(111), M(111) and PdM(111) (M = Cu, Ag, Au) surfaces. The results showed linear correlation between adsorption energies on alloy surfaces and pure metal surfaces, and revealed a good linear relationship between co-adsorption energies of initial states and transition states. Microkinetic simulations indicated that the introduction of coinage metals can reduce the activity but promote the selectivity by lowering the barriers of certain elementary steps in the reaction network.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
George Kim, Qing Gu, Philip Nash, Wei Chen
Summary: The properties of ternary Laves phases depend on the wide solubility ranges and site preferences of alloying elements, influencing performance significantly.
Article
Biochemistry & Molecular Biology
Xinying Li, Zhen-duo Geng
JOURNAL OF MOLECULAR MODELING
(2015)
Article
Chemistry, Physical
Xinying Li, Junxia Cai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2016)
Article
Materials Science, Multidisciplinary
Li Xinying
MATERIALS RESEARCH EXPRESS
(2016)
Article
Biochemistry & Molecular Biology
Li Xinying
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Chemistry, Physical
Li Xinying
Article
Chemistry, Physical
Li Xinying, Cai Junxia
Article
Chemistry, Multidisciplinary
Xinying Li
Article
Chemistry, Physical
Xinying Li, Xue Cao
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2018)
Article
Biochemistry & Molecular Biology
Xinying Li
JOURNAL OF MOLECULAR MODELING
(2018)
Article
Chemistry, Inorganic & Nuclear
Li Xinying, Cao Xue
JOURNAL OF CLUSTER SCIENCE
(2014)
Article
Chemistry, Multidisciplinary
Xinying Li
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2014)
Article
Chemistry, Physical
Xinying Li, Xue Cao
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2018)
Article
Optics
Xin Ying Li, Xue Cao
EUROPEAN PHYSICAL JOURNAL D
(2019)
Article
Biochemistry & Molecular Biology
Li Xinying, Cao Xue
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Physics, Multidisciplinary
Xinying Li
Summary: CCSD(T) calculations on H2S horizontal ellipsis X (X = N-2, CO, CS and SiO) series provide reliable structures, energy properties, and covalency of hydrogen bonds (HB). Symmetry adapted perturbation theory analysis demonstrates the dominant role of electrostatic interactions for the relatively stronger HBs, while the dispersion demonstrates the attraction of the very weak HB of H2S horizontal ellipsis N-2. The covalent character is analyzed by AIM theory and topological analysis on electron density functions, indicating the very weak strength of HBs with a non-covalent character.
