Theoretical investigation on interactions between coinage-metal and IIIA-atom
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ORIGINAL PAPER
Theoretical investigation on interactions between coinage-metal and IIIA-atom Xinying Li 1 Received: 19 May 2020 / Accepted: 3 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
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. Keywords Structure and stability . Covalent character . Delocalization index . Di-synaptic basin
Introduction Clusters containing from a few to several thousands of atoms have been investigated intensively over the past two decades to study the evolution of the properties of bulk matter from the properties of atoms or molecules [1–13]. Coinage-metal clusters doped with IIIA-atoms (X = B, Al, Ga, In, and Tl) attracted great interest particularly due to their widely practical applications [4–13]. Most of the investigations focused on the experimental evolutions and stabilities. However, few investigations have been focused on the interactions between coinage-metal and IIIA-atom clusters, and theoretical understanding of their interaction mechanisms still has much room for improvement. The ns2np1 valence electrons of IIIA elements and d electrons of coinage-metal make the coinagemetal IIIA-atom interactions more complicated compared with those of alkali-metal series with ns valence electrons. Moreover, significant differences exist between Au and its lighter congeners (Cu and Ag) owing to the strong relativistic effects of gold; such effects considerably reduce the valence 6s orbital and expand the 5d orbital [14, 15]. Our previous studies on M-Xe interactions [16] clearly demonstrate that topological analyses on electron density properties, such as * Xinying Li [email protected] 1
School of Physics and Electronics, Henan University, Kaifeng 475004, People’s Republic of China
Laplacian, ELF, and atoms in molecules (AIM) theory [17], are powerful utilities to explore mechanisms of interactions. Reported here are the theoretical results of the calculations undertaken on the coinage-metal IIIA-atom series, MmXn (M = Cu, Ag, and Au; X = B, Al, Ga, In, and Tl; m + n = 3), at the CCSD(T) theoretical level, with the aim of not only understanding the structure and stability of the systems under consideration but also to give an insight into the nature of interaction mechanism.
Computational details Theoretical description of systems is sensitive to the level at which electron correlation is accounted for and to the basis set quality. Puzzarini [18] confirmed that electron correlation
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