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.
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}
}
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}
}