团簇M2B-20(M=Li,Na,K)几何结构和特性的第一性原理研究OA北大核心CSTPCD

The geometric,electronic,thermodynamic and spectral properties of M2(M=Li,Na,K)-doped B-20 cluster systems are studied in detail by using Calypso structure prediction program and first-principles cal-culations of density functional theory.The structural analysis showed that the alkali metal atoms doping sig-nificantly changes the original structures of B-20 cluster.The global minimal structure of Li2B-20 and Na2B-20 are composed of two borons-centered eighteen-membered drum with two M atoms on the both sides.K2B-20 clus-ter constructed by the combination of two ten-member rings showed a tubular geometry with two K atoms lo-cated at two sides of the tube.Based on these structures,some electronic properties including charge transfer and magnetic moments,and thermodynamic properties via the standard molar heat capacity and standard mo-lar thermal entropy were analyzed,respectively.In addition,to provide a theoretical basis for the identifica-tion and confirmation of studied clusters,the PES,IR,Raman spectra with different and meaningful charac-teristic peaks were simulated based on the Multiwfn program.The work in this paper provides guidance and help for the experimental and theoretical study of M2B-20(M=Li,Na,K)clusters.