title: Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters.
abstract: The global minimum structures of pure and boron doped silver clusters up to 16 atoms are determined through ab initio calculations and unbiased structure searching methods. The structural and electronic properties of neutral, anionic, and cationic Ag(n)B (n ≤ 15) and Ag(n)B2 (n ≤ 14) clusters are much distinct from those of the corresponding pure silver. Considering that Ag and B possess one and three valence electrons, respectively, both the single and the double boron-atom doped silver clusters with even number of valence electrons are more stable than those with odd number of electrons, a feature also observed in the pure silver clusters. We demonstrate that the species with a valence count of 8 and 14 appear to be magic numbers with enhanced stability irrespective of component or the charged state. A new putative global minimum structure of Ag13(-) cluster, with high symmetry of C(2v), is unexpectedly observed as the ground state, which is lower in energy than the previous suggested bilayer structure.
authors.affiliation: †Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Jin
authors.affiliation: ‡Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.
authors.forename: Yonghong
authors.initials: Y
authors.lastname: Tian
authors.affiliation: †Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Kuang
authors.affiliation: †Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Chuanzhao
authors.initials: C
authors.lastname: Zhang
authors.affiliation: §Department of Physics, Nanyang Normal University, Nanyang 473061, China.
authors.forename: Cheng
authors.initials: C
authors.lastname: Lu
authors.affiliation: †Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Jingjing
authors.initials: J
authors.lastname: Wang
authors.affiliation: ∥Beijing Computational Science Research Center, Beijing 100084, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Lv
authors.affiliation: †Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Liping
authors.initials: L
authors.lastname: Ding
authors.affiliation: †Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Meng
authors.initials: M
authors.lastname: Ju