title: Probing the low-energy structures of aluminum-magnesium alloy clusters: a detailed study.
abstract: The effect of Mg doping on the growth behavior and the electronic properties of aluminum clusters has been investigated theoretically using the CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method in combination with density functional theory calculations. Compared to pure aluminum clusters, the structure of Mg-doped clusters shows the charming transformation with increasing atomic number. The photoelectron spectra (PES) of the global minima of anionic Alnand AlnMg (n = 3-20) clusters have been calculated based on the time-dependent density functional theory (TD-DFT) method. The reliability of our theoretical methodology is easily corroborated by the good agreement between the experimental PES and the simulated spectra. Our findings bring forth an ionic bonding with enhanced stability for the Al6Mg cluster, paired with a surprisingly large HOMO-LUMO gap, as would be expected from the magic number of 20 valence electrons.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_kuang@163.com and Department of Physics, Nanyang Normal University, Nanyang 473061, China. lucheng@calypso.cn.
authors.forename: Xiaodong
authors.initials: X
authors.lastname: Xing
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_kuang@163.com.
authors.forename: Jingjing
authors.initials: J
authors.lastname: Wang
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_kuang@163.com.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Kuang
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_kuang@163.com.
authors.forename: Xinxin
authors.initials: X
authors.lastname: Xia
authors.affiliation: Department of Physics, Nanyang Normal University, Nanyang 473061, China. lucheng@calypso.cn and Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA.
authors.forename: Cheng
authors.initials: C
authors.lastname: Lu
authors.affiliation: Department of Chemistry, University of Patras, GR-26500 Patras, Greece. maroulis@upatras.gr.
authors.forename: George
authors.initials: G
authors.lastname: Maroulis