Carbon clusters: From ring structures to nanographene
arXiv:1005.1266 · doi:10.1103/PhysRevB.81.195414
Abstract
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) 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 multi-ring structures are found with increasing n, which can be in planar, bowl-like or cap-like form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(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 graphene-like configuration. Trigonal clusters are never the ground state, while hexagonal shaped clusters are only the ground state when they have zigzag edges.
Accepted for publication in Phys. Rev. B
References in corpus (10)
- Electric Field Effect in Atomically Thin Carbon Films
- Magnetism in graphene nano-islands
- Self-passivating edge reconstructions of graphene
- Crystallographic Etching of Few-Layer Graphene
- Tuning of energy levels and optical properties of graphene quantum dots
- Metallic Graphene Nanodisks
- Topological Frustration in Graphene Nanoflakes: Magnetic Order and Spin Logic Devices
- Edge chirality determination of graphene by Raman spectroscopy
- Magnetism and correlations in fractionally filled degenerate shells of graphene quantum dots
- Theoretical study of the stable states of small carbon clusters Cn (n = 2-10)
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