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• W2028602612 endingPage "13147" @default.
• W2028602612 startingPage "13133" @default.
• W2028602612 abstract "Density functional theory B3PW91/6-31+G* calculations on BenCm (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 (Be2C8, 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." @default.
• W2028602612 created "2016-06-24" @default.
• W2028602612 creator A5035442374 @default.
• W2028602612 creator A5053051148 @default.
• W2028602612 creator A5085441514 @default.
• W2028602612 date "2007-11-20" @default.
• W2028602612 modified "2023-09-24" @default.
• W2028602612 title "Geometry and Stability of Be<i>_n</i>C<i>_m</i>(<i>n</i>= 1−10;<i>m</i>= 1, 2, ..., to 11 −<i>n</i>) Clusters" @default.
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• W2028602612 doi "https://doi.org/10.1021/jp075931c" @default.
• W2028602612 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18020429" @default.
• W2028602612 hasPublicationYear "2007" @default.
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