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Theoretical investigation on interactions between coinage-metal and IIIA-atom
1School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. lxying@vip.henu.edu.cn.
Abstract:
Structures and stabilities of coinage-metal IIIA-atom cluster series, MmXn (M = Cu, Ag and Au; X = IIIA-atoms; m + n = 3) have been performed at CCSD(T) theoretical level. Interactions are visualized by reduced density gradient analysis, and the covalent character is investigated by AIM analysis and delocalization index. It suggests typical covalent regime for X = B series and partial covalent type for the heavier IIIA-atoms. The lightest CuB2 species can be considered as interactions between Cu atom and B2 molecular unit, and a special Cu-B2 three-atom (3, - 1) critical point and a di-synaptic basin are generated.
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