Energetics and structures of aluminum-lithium clusters

Journal Article · Thu Jul 15 04:00:00 EDT 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.1820· OSTI ID:6172839

Cheng, H; Barnett, R N; Landman, U ^[1]

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1. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

Energetics and structures of small aluminum-lithium clusters were investigated using structure-minimization and dynamic simulated annealing on the electronic Born-Oppenheimer surface, calculated via the local-spin-density-functional method in conjunction with nonlocal pseudopotentials. It is suggested that evolutionary patterns of electronic structure, energetics, and binding in AlLi[sub [ital n]] clusters may be analyzed within a framework where atomic-based characteristics, associated mainly with closing of the Al 3[ital p] shell, dominate for [ital n][le]5, while a perturbed delocalized electronic cluster-shell pattern, containing an AlLi[sub 5] core,'' develops for larger clusters (i.e., for [ital n][ge]6). The ground-state electronic and geometrical structures of AlLi[sub [ital n]] clusters, as well as those of Al[sub 2]Li[sub 10] which may be viewed as two slightly distorted AlLi[sub 5] units bonded to each other, are discussed.

• DOE Contract Number: FG05-86ER45234
• OSTI ID: 6172839
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:3; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALUMINIUM
ANGULAR MOMENTUM
ATOMIC CLUSTERS
DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
FUNCTIONALS
FUNCTIONS
GEOMETRY
GROUND STATES
LITHIUM
MATHEMATICS
METALS
P STATES
PARTICLE PROPERTIES
PHYSICAL PROPERTIES
SHELLS
SPIN