Ionic versus metallic bonding in AlnNam and AlnMgm (m ≤ 3, n + m ≤ 15) clusters

Grover, Cameron J.; Reber, Arthur C.; Khanna, Shiv N.

doi:10.1063/1.4985093

Ionic versus metallic bonding in Al_nNa_m and Al_nMg_m (m ≤ 3, n + m ≤ 15) clusters

Journal Article · Thu Jun 08 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4985093· OSTI ID:1474038

Grover, Cameron J. ^[1]; ^[2]; Khanna, Shiv N. ^[2]

Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics; Department of Physics, Virginia Commonwealth University, Richmond, Virginia (United States)
Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics

First principles electronic structure studies on the ground state geometries, stability, and the electronic structure of Al_nNa_m and Al_nMg_m (m ≤ 3, n + m ≤ 15) clusters have been carried out to examine the nature of bonding between Na or Mg and Al. Identifying whether the bonding is ionic or metallic in bulk materials is typically straightforward; however, in small clusters where quantum confinement is important, the nature of bonding may become unclear. Here, we have performed a critical analysis of the bonding in these bimetallic clusters using charge analysis, electrical dipole moments, hybridization of the atomic orbitals, the Laplacian of the charge density at the bond critical points, and the change in the bonding energy between neutral and anionic forms of the cluster. For Na_nAl_m clusters, we find that the Na binding is primarily ionic, while the bonding in Al_nMg_m is primarily metallic. We find that the Mulliken population of the 3p orbital of Na and Mg can provide a rapid assessment of the nature of bonding. We also find that the Hirshfeld charge and dipole moments are effective indicators, when placed in context. We found that the Laplacian of the charge density at the bond critical points can be misleading in identifying whether the bonding is ionic or metallic in small clusters.

View Accepted Manuscript (DOE)

Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0006420

OSTI ID:: 1474038

Alternate ID(s):: OSTI ID: 1361925

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 146; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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