摘要
Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination of the CALYPSO code and density functional theory(DFT)optimization is employed to explore the structural properties of neutral and anionic Mg_(n+1) and SrMgn(n=2-12)clusters.The results exhibit that as the atomic number of Mg increases,Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap.By analyzing the binding energy,second-order energy difference and the charge transfer,it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range.Further,bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.
作者
奚松国
李青阳
胡燕飞
袁玉全
赵亚儒
袁俊杰
李孟春
杨雨杰
Song-Guo Xi;Qing-Yang Li;Yan-Fei Hu;Yu-Quan Yuan;Ya-Ru Zhao;Jun-Jie Yuan;Meng-Chun Li;Yu-Jie Yang(School of Physics and Electronic Engineering,Sichuan University of Science&Engineering,Zigong 643000,China;Department of Applied Physics,Chengdu University of Technology,Chengdu 610059,China;College of Physics&Optoelectronics Technology,Baoji University of Arts and Sciences,Baoji 721016,China)
基金
the National Natural Science Foundation of China(Grant No.11404008)
the Artificial Intelligence Key Laboratory of Sichuan Province,China(Grant No.2018RYJ07)
the Innovation Fund of Postgraduate Sichuan University of Science&Engineering,China(Grant Nos.y202007 and y2021008)
the Innovation and Entrepreneurship Training Program of Sichuan Province,China(Grant Nos.S202010622080 and S202010622082)
the Innovation and Entrepreneurship Training Program of Sichuan University of Science&Engineering,China(Grant No.cx2019005)。