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Enhanced stability of magic clusters: A case study of icosahedric Al{sub 12}X, X=B, Al, Ga, C, Si, Ge, Ti, As

Technical Report:

Abstract

We present results of the electronic structure and stability of some 40 valence electron icosahedric Al{sub 12}X (X=B, Al, Ga, C, Si, Ge, Ti and As) clusters within the local spin density functional theory. It is shown that the stability of Al{sub 13} cluster can be substantially enhanced by proper doping. For neutral clusters, substitution of C at the center of the icosahedron leads to the largest gain in energy. However, Al{sub 12} B{sup -} is the most bounded in this family. These results are in agreement with the recent experiments which also find Al{sub 12} B{sup -} to be highly abundant. (author). 12 refs, 4 figs, 2 tabs.
Authors:
Publication Date:
Oct 01, 1992
Product Type:
Technical Report
Report Number:
IC-92/314
Reference Number:
SCA: 664500; PA: AIX-24:009246; SN: 93000933646
Resource Relation:
Other Information: PBD: Oct 1992
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC CLUSTERS; ELECTRONIC STRUCTURE; ALUMINIUM; BINDING ENERGY; DOPED MATERIALS; ENERGY LEVELS; STABILITY; WAVE FUNCTIONS; 664500; SPECIAL ATOMS AND MOLECULES
OSTI ID:
10119821
Research Organizations:
International Centre for Theoretical Physics (ICTP), Trieste (Italy)
Country of Origin:
IAEA
Language:
English
Other Identifying Numbers:
Other: ON: DE93613644; TRN: XA9233099009246
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
INIS
Size:
[12] p.
Announcement Date:
Jun 30, 2005

Technical Report:

Citation Formats

Gong, X G, and Kumar, V. Enhanced stability of magic clusters: A case study of icosahedric Al{sub 12}X, X=B, Al, Ga, C, Si, Ge, Ti, As. IAEA: N. p., 1992. Web.
Gong, X G, & Kumar, V. Enhanced stability of magic clusters: A case study of icosahedric Al{sub 12}X, X=B, Al, Ga, C, Si, Ge, Ti, As. IAEA.
Gong, X G, and Kumar, V. 1992. "Enhanced stability of magic clusters: A case study of icosahedric Al{sub 12}X, X=B, Al, Ga, C, Si, Ge, Ti, As." IAEA.
@misc{etde_10119821,
title = {Enhanced stability of magic clusters: A case study of icosahedric Al{sub 12}X, X=B, Al, Ga, C, Si, Ge, Ti, As}
author = {Gong, X G, and Kumar, V}
abstractNote = {We present results of the electronic structure and stability of some 40 valence electron icosahedric Al{sub 12}X (X=B, Al, Ga, C, Si, Ge, Ti and As) clusters within the local spin density functional theory. It is shown that the stability of Al{sub 13} cluster can be substantially enhanced by proper doping. For neutral clusters, substitution of C at the center of the icosahedron leads to the largest gain in energy. However, Al{sub 12} B{sup -} is the most bounded in this family. These results are in agreement with the recent experiments which also find Al{sub 12} B{sup -} to be highly abundant. (author). 12 refs, 4 figs, 2 tabs.}
place = {IAEA}
year = {1992}
month = {Oct}
}