(BAl12)Cs: a cluster-assembled solid

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Publication Type Journal Article
School or College College of Engineering
Department Materials Science & Engineering
Creator Liu, Feng
Other Author Ashman, C.; Khanna, S. N.; Jena, P.; Kaplan, T.; Mostoller, M.
Title (BAl12)Cs: a cluster-assembled solid
Date 1997-06
Description First-principles calculations on the geometry and stability of AlnBm clusters have been carried out to examine the effect of size, composition, and electronic-shell filling on their relative stability. It is shown that although Al and B are both trivalent, a BAl12 cluster is more stable than an Al13 by 3.4 eV. The enhanced stability is shown to arise due to the relaxation of surface strain in the Al cage when the central Al is replaced by a smaller B atom. Replacement of an additional Al by B to produce B2Al11 results in deformation of the icosahedral BAl12 cage and reduces the stability. The possibility of forming crystals using BAl12 and Cs is examined via total-energy calculations. It is shown that a solid with icosahedral or cuboctahedral BAl12 and Cs and having the CsCl structure is metastable and could be synthesized.
Type Text
Publisher American Physical Society
Journal Title Physical Review B
Volume 55
Issue 23
First Page 15868
Last Page 15873
DOI 10.1103/PhysRevB.55.15868
citatation_issn 0163-1829
Subject First-principles calculations; (BAl12)Cs; Cluster-assembled; AlnBm clusters
Subject LCSH Microclusters
Language eng
Bibliographic Citation Ashman, C., Khanna, S. N., Liu, F., Jena, P., Kaplan, T., & Mostoller, M. (1997). (BAl12)Cs: a cluster-assembled solid. Physical Review B, 55(23), 15868-73.
Rights Management (c) American Physical Society http://dx.doi.org/10.1103/PhysRevB.55.15868
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Format Extent 139,787 bytes
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