期刊
PHYSICAL REVIEW B
卷 81, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.195414
关键词
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资金
- Belgian Science Policy
- Flemish Science Foundation
The lowest-energy configurations of C(n)(n <= 55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy E(b) does not show even-odd oscillations and only small jumps are found in the E(b)(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges.
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