title: Equilibrium Geometries and Structural Stability of the AlmNan (m = 2-4; n = 1-8) Clusters.
abstract: The stable geometries and formation processes of the AlmNan (m = 2-4; n = 1-8) clusters were investigated using the density functional theory (DFT). The Alm (m = 2-4) structures are maintained in the clusters. The Na atoms are attached to the Al-Al bond or Al plane for less than n = 4 in the AlmNan (m = 2-4) clusters. The odd electron of the attached Na atom is transferred to the Alm part for n ≤ 4 or 5 in the AlmNan (m = 2-4) clusters since the Alm part becomes stable. The Na-Na bonding is formed by the attached Na atom after saturation of the Al-Al bonds or Al atoms. The Al2Na5, Al3Na5, Al3Na6, Al3Na7, and Al3Na8 clusters have a characteristic structure. The Na wing is formed in the Al3Nan (n = 5-8) clusters. The 2S shell containing the 3s orbital of the Na atom and the 3p orbital of the Al atom becomes stable before the occupation of the 1D shell because the electrons are delocalized on the Na plane for n ≥ 5 in the AlmNan (m = 2-4) clusters. The stability of the AlmNan (m = 2-4; n = 1-8) clusters was evaluated by comparison of the vertical ionization potential (IP), HOMO-LUMO gap, adsorption energy of the Na atom, and binding energy per atom.
authors.affiliation: Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology, 2-1-1 Shibazono, Narashino, Chiba 275-0023, Japan, and Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, Yamazaki, Noda, Chiba 278-8510, Japan.
authors.forename: Hidenori
authors.initials: H
authors.lastname: Matsuzawa
authors.affiliation: Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology, 2-1-1 Shibazono, Narashino, Chiba 275-0023, Japan, and Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, Yamazaki, Noda, Chiba 278-8510, Japan.
authors.forename: Kazuhiro
authors.initials: K
authors.lastname: Sato
authors.affiliation: Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology, 2-1-1 Shibazono, Narashino, Chiba 275-0023, Japan, and Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, Yamazaki, Noda, Chiba 278-8510, Japan.
authors.forename: Takuji
authors.initials: T
authors.lastname: Hirata
authors.affiliation: Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology, 2-1-1 Shibazono, Narashino, Chiba 275-0023, Japan, and Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, Yamazaki, Noda, Chiba 278-8510, Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Ui
authors.affiliation: Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology, 2-1-1 Shibazono, Narashino, Chiba 275-0023, Japan, and Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, Yamazaki, Noda, Chiba 278-8510, Japan.
authors.forename: Nobuyuki
authors.initials: N
authors.lastname: Koura