Abstract
The electronic and atomic structure of Sb{sub 4} and Sb{sub 8} clusters is studied using the ab-initio molecular dynamics method in the local density approximation. While for Sb{sub 4} we obtain a regular tetrahedron to be about 2.0 eV lower in energy than a bent rhombus, for Sb{sub 8} two structures, (1) two weakly interaction tetrahedra and (2) a bent rhombus interacting with a stretched tetrahedron, obtained from the simulated annealing lie only within about 0.1 eV indicating the importance of the bent rhombus structure for larger clusters. As compared to two isolated tetrahedra, the binding energy of Sb{sub 8} is about 0.5 eV. Our results are thus in excellent agreement with the experimental data which show predominantly the abundance of tetramers above room temperature. (author). 18 refs, 5 figs, 1 tab.
Citation Formats
Kumar, V.
Are Sb{sub 4n} (n>1) clusters weakly interacting tetrahedra?.
IAEA: N. p.,
1993.
Web.
Kumar, V.
Are Sb{sub 4n} (n>1) clusters weakly interacting tetrahedra?.
IAEA.
Kumar, V.
1993.
"Are Sb{sub 4n} (n>1) clusters weakly interacting tetrahedra?"
IAEA.
@misc{etde_10152155,
title = {Are Sb{sub 4n} (n>1) clusters weakly interacting tetrahedra?}
author = {Kumar, V}
abstractNote = {The electronic and atomic structure of Sb{sub 4} and Sb{sub 8} clusters is studied using the ab-initio molecular dynamics method in the local density approximation. While for Sb{sub 4} we obtain a regular tetrahedron to be about 2.0 eV lower in energy than a bent rhombus, for Sb{sub 8} two structures, (1) two weakly interaction tetrahedra and (2) a bent rhombus interacting with a stretched tetrahedron, obtained from the simulated annealing lie only within about 0.1 eV indicating the importance of the bent rhombus structure for larger clusters. As compared to two isolated tetrahedra, the binding energy of Sb{sub 8} is about 0.5 eV. Our results are thus in excellent agreement with the experimental data which show predominantly the abundance of tetramers above room temperature. (author). 18 refs, 5 figs, 1 tab.}
place = {IAEA}
year = {1993}
month = {Mar}
}
title = {Are Sb{sub 4n} (n>1) clusters weakly interacting tetrahedra?}
author = {Kumar, V}
abstractNote = {The electronic and atomic structure of Sb{sub 4} and Sb{sub 8} clusters is studied using the ab-initio molecular dynamics method in the local density approximation. While for Sb{sub 4} we obtain a regular tetrahedron to be about 2.0 eV lower in energy than a bent rhombus, for Sb{sub 8} two structures, (1) two weakly interaction tetrahedra and (2) a bent rhombus interacting with a stretched tetrahedron, obtained from the simulated annealing lie only within about 0.1 eV indicating the importance of the bent rhombus structure for larger clusters. As compared to two isolated tetrahedra, the binding energy of Sb{sub 8} is about 0.5 eV. Our results are thus in excellent agreement with the experimental data which show predominantly the abundance of tetramers above room temperature. (author). 18 refs, 5 figs, 1 tab.}
place = {IAEA}
year = {1993}
month = {Mar}
}