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Stability and structure of metal clusters - Be(13) and Be(55)Face-centered cubic (fcc) and hexagonally close-packed (hcp) structures are compared for Be(13) and Be(55) clusters. Both Be(13) and Be(55) prefer the fcc structure over the bulk hcp structure, but the energy difference per atom decreases for Be(55) relative to Be(13). The binding energy per atom, 1.3 eV for Be(55) and 0.8-0.9 eV for Be(13), reflects the greater total number of bonds in the larger cluster rather than a difference in bonding. The energies per bond are much more similar, in the range of 0.30-0.34 eV for both clusters. The size of the p-basis set used influences both stability and ionization potentials strongly.
Document ID
19870036159
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
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)
Date Acquired
August 13, 2013
Publication Date
September 26, 1986
Publication Information
Publication: Chemical Physics Letters
Volume: 130
ISSN: 0009-2614
Subject Category
Solid-State Physics
Accession Number
87A23433
Distribution Limits
Public
Copyright
Other

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