title: Size- and shape-dependent polarizabilities of sandwich and rice-ball Co(n)Bz(m) clusters from density functional theory.
abstract: The dipole polarizabilities of Co(n)Bz(m), (n, m = 1-4, m = n, n + 1) clusters are studied by means of an all-electron gradient-corrected density functional theory and finite field method. The dipole moments are relatively large for most of the clusters, implying their asymmetric structures. The total polarizability increases rapidly as cluster size, whereas the average polarizability shows "odd-even" oscillation with relatively large values at (n, n + 1). The polarizabilities exhibit clear shape-dependent variation, and the sandwich structures have systematically larger polarizability and anisotropy than the rice-ball isomers. The dipole polarizabilities are further analyzed in terms of the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap, ionization potential, and electron delocalization volume. We conclude that the polarizability variations are determined by the interplay between the geometrical and electronic properties of the clusters.
authors.affiliation: Department of Physics, Southeast University, Nanjing 211189, China. jlwang@seu.edu.cnUT
authors.forename: Jinlan
authors.initials: J
authors.lastname: Wang
authors.forename: Liyan
authors.initials: L
authors.lastname: Zhu
authors.forename: Xiuyun
authors.initials: X
authors.lastname: Zhang
authors.forename: Mingli
authors.initials: M
authors.lastname: Yang
mesh_terms: D000465:Algorithms; D001554:Benzene / Q000737:chemistry*; D016000:Cluster Analysis; D003035:Cobalt / Q000737:chemistry*; D004583:Electrons; D007536:Isomerism; D008024:Ligands; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D008024:Ligands; D009942:Organometallic Compounds; D003035:Cobalt; D001554:Benzene