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Two-Dimensional AuMX2 (M = Al, Ga, In; X = S, Se) Monolayers Featuring Intracrystalline Aurophilic Interactions with Novel Electronic and Optical Properties 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2018, 卷号: 10, 期号: 19, 页码: 16739-16746
Authors:  Wu, QS;  Xu, WW;  Ma, L;  Wang, JL;  Zeng, XC
View  |  Adobe PDF(5705Kb)  |  Favorite  |  View/Download:138/20  |  Submit date:2018/09/06
Increase Structural Dimensionality  Metal-metal Interactions  Theoretical Chemistry  Excited-state  Solid-state  Gold  Localization  Shell  Luminescence  Attraction  
Au6S2 monolayer sheets: metallic and semiconducting polymorphs 期刊论文
MATERIALS HORIZONS, 2017, 卷号: 4, 期号: 6, 页码: 1085-1091
Authors:  Wu, QS;  Xu, WW;  Qu, BY;  Ma, L;  Niu, XH;  Wang, JL;  Zeng, XC
View  |  Adobe PDF(3952Kb)  |  Favorite  |  View/Download:87/10  |  Submit date:2018/08/30
Theoretical Prediction  Global Minimum  Gold  Clusters  Decanuclear  Transformation  Aurophilicity  Nanoparticles  Nanoclusters  Transistors  
Au3(μ3-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs 期刊论文
NANOSCALE, 2017, 卷号: 9, 期号: 26, 页码: 8990-8996
Authors:  Xu, WW;  Zeng, XC;  Gao, Y
View  |  Adobe PDF(2373Kb)  |  Favorite  |  View/Download:90/5  |  Submit date:2018/08/30
Crystal-structure  Theoretical-analysis  Structure Evolution  Complexes  Pseudopotentials  Transformation  Nanomolecules  Luminescence  Nanoclusters  Fullerene  
Bond-bending isomerism of Au2I3-: competition between covalent bonding and aurophilicity 期刊论文
CHEMICAL SCIENCE, 2016, 卷号: 7, 期号: 1, 页码: 475—481
Authors:  Li, WL;  Liu, HT;  Jian, T;  Lopez, GV;  Piazza, ZA;  Huang, DL;  Chen, TT;  Su, J;  Yang, P;  Chen, X;  Wang, LS;  Li, J;  Wang, LS (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.
View  |  Adobe PDF(490Kb)  |  Favorite  |  View/Download:125/10  |  Submit date:2016/09/12
Transition-metal-complexes  Generalized-gradient-approximation  Stretch Isomerism  Photoelectron-spectroscopy  Theoretical Chemistry  Basis-sets  Gold  Molecules  Clusters  Attraction  
On the gold-ligand covalency in linear [AuX2](-) complexes 期刊论文
DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 12, 页码: 5535—5546
Authors:  Xiong, XG;  Wang, YL;  Xu, CQ;  Qiu, YH;  Wang, LS;  Li, J
View  |  Adobe PDF(2174Kb)  |  Favorite  |  View/Download:101/26  |  Submit date:2015/12/09
Correlated Molecular Calculations  Coupled-cluster Calculations  Order Regular Approximation  Natural Resonance Theory  Consistent Basis-sets  Convergent Basis-sets  Gaussian-basis Sets  Theoretical Chemistry  Electronic-structure  Superheavy Elements