title: Probing the structural and electronic properties of small aluminum dideuteride clusters.
abstract: Adsorption of deuterium on the neutral and anionic Aln(λ) (n=1-9, 13; λ=0, -1) clusters has been investigated systematically using density functional theory. The comparisons between the Franck-Condon factor simulated spectra and the measured photoelectron spectroscopy (PES) of Cui and co-workers help to search for the ground-state structures. The results showed that D2 molecule tends to be dissociated on aluminum clusters and forms the radial AlD bond with one aluminum atom. By studying the evolution of the binding energies, second difference energies and HOMO-LUMO gaps as a function of cluster size, we found Al2D2, Al6D2 and Al7D2(̄) clusters have the stronger relative stability and enhanced chemical stability. Also, considering the larger adsorption energies of these three clusters, we surmised that Al2, Al6 and Al7(̄) may be the better candidates for dissociative adsorption of D2 molecule among the clusters we studied. Furthermore, the natural population analysis (NPA) and difference electron density were performed and discussed to probe into the localization of the charges and reliable charge-transfer information in AlnD2 and AlnD2(̄) clusters.
authors.affiliation: College of Science, Shaanxi University of Science & Technology, Xian 710021, China. Electronic address: scu_sp@163.com.
authors.forename: Peng
authors.initials: P
authors.lastname: Shao
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. Electronic address: scu_yp@163.com.
authors.forename: Xiao-Yu
authors.initials: XY
authors.lastname: Kuang
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Li-Ping
authors.initials: LP
authors.lastname: Ding
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Ming-Min
authors.initials: MM
authors.lastname: Zhong
authors.affiliation: Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China.
authors.forename: Ya-Ru
authors.initials: YR
authors.lastname: Zhao
mesh_terms: D000327:Adsorption; D017607:Aluminum Compounds / Q000737:chemistry*; D003198:Computer Simulation; D003903:Deuterium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory
chemical_list: D017607:Aluminum Compounds; D003903:Deuterium
keywords: Aluminum dideuteride clusters; Density functional theory; Electronic properties; Infrared spectra; Photoelectron spectra