Geometry and stability of BenCm (n = 1-10; m = 1, 2,..., to 11 - N) clusters

Minhaj Ghouri, Lakshmi Yareeda, Daniela S. Mainardi

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Density functional theory B3PW91/6-31+G* calculations on Be nCm (n = 1-10; m = 1, 2, ..., to 11 - n) clusters have been carried out to examine the effect of cluster size, relative composition, binding energy per atom, HOMO-LUMO gap, vertical ionization potential, and electron affinity on their relative stabilities. The most stable planar cyclic conformations of these clusters always show at least a set of two carbon atoms between two beryllium atoms, while structures where beryllium atoms cluster together, or allow the intercalation of one carbon atom between two of them, generally seem to be the least stable ones. Clusters containing 1, 2, and 3 beryllium atoms (Be2C3, Be3C6, Be2C6, BeC6, Be2C4, BeC4, Be2C2, and BeC2) are identified as clusters of "magic numbers" in terms of their high binding energy per atom, high HOMO-LUMO gap, vertical ionization potential, and second difference in energy per beryllium atom.

Original languageEnglish
Pages (from-to)13133-13147
Number of pages15
JournalJournal of Physical Chemistry A
Volume111
Issue number50
DOIs
Publication statusPublished - 20 Dec 2007
Externally publishedYes

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Beryllium
Atoms
Geometry
geometry
beryllium
atoms
Carbon
Ionization potential
Binding energy
ionization potentials
binding energy
Electrons
Electron affinity
carbon
Intercalation
electron affinity
intercalation
Density functional theory
Conformations
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Geometry and stability of BenCm (n = 1-10; m = 1, 2,..., to 11 - N) clusters. / Ghouri, Minhaj; Yareeda, Lakshmi; Mainardi, Daniela S.

In: Journal of Physical Chemistry A, Vol. 111, No. 50, 20.12.2007, p. 13133-13147.

Research output: Contribution to journalArticle

Ghouri, Minhaj ; Yareeda, Lakshmi ; Mainardi, Daniela S. / Geometry and stability of BenCm (n = 1-10; m = 1, 2,..., to 11 - N) clusters. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 50. pp. 13133-13147.
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