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The structure of small metal clustersOne metal atom surrounded by its 12 nearest neighbors is considered for both D(3d) (face-centered cubic-like) and D(3h) (hexagonal close-packed-like) geometries. For Al and Be, the neutral cluster and the positive and negative ions are considered for idealized (all bonds equal) and distorted geometries. The D(3d) geometry is found to be the lowest for Be13, while the D(3h) geometry is lower for Al13. This is the reverse of what is expected based upon the bulk metal structures, Be(hcp) and Al(fcc). Al13 is found to have only small distortions, while Be13 shows large distortions for both the D(3d) and D(3h) geometries. The ions have geometries which are similar to those found for the neutral systems. Both all-electron and effective core potential calculations were carried out on the X13 clusters; the agreement is very good.
Document ID
19860053954
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Pettersson, L. G. M.
(NASA Ames Research Center Moffett Field; IBM Research Laboratory, San Jose, CA, United States)
Date Acquired
August 12, 2013
Publication Date
February 15, 1986
Publication Information
Publication: Journal of Chemical Physics
Volume: 84
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
86A38692
Distribution Limits
Public
Copyright
Other

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