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Small Al clusters. II - Structure and binding in Al(n) (n = 2-6, 13)The structure and stability of aluminum clusters containing up to six atoms have been studied using correlated wave functions and extended basis sets. The lowest energy structure is planar for Al4 and Al5, but three dimensional for Al6. The icosahedral, hcp, fcc, and two planar structures of Al13 were considered at the SCF level. The lowest energy structure is the icosahedron, but the planar structures are fairly low lying even in this case. A simplified description using two- and three-body interaction potentials is found to agree well with the ab initio structures and binding energies.
Document ID
19870064653
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Pettersson, Lars G. M.
(NASA Ames Research Center Moffett Field, CA, United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Halicioglu, Timur
(Stanford University CA, United States)
Date Acquired
August 13, 2013
Publication Date
August 15, 1987
Publication Information
Publication: Journal of Chemical Physics
Volume: 87
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
87A51927
Distribution Limits
Public
Copyright
Other

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