期刊
DIAMOND AND RELATED MATERIALS
卷 19, 期 11, 页码 1341-1347出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2010.06.022
关键词
density functional theory; superhard materials; carbon-based materials; mechanical property; greedy algorithm
类别
资金
- National Center for Theoretical Sciences (NCTS)
- Taiwan National Science Council (NSC) [NSC-98-2112-M110-002-MY3, NSC-97-2112-M-182-003, NSC-98-2811-M-165-001]
- Department of Physics, National Cheng Kung University
Structural motifs for the BC2N superlattices were identified from a systematic search based on a greedy algorithm. Using a tree data structure, we have retrieved seven structural models for c-BC2N 1 x 1 x 1 lattice which were identified previously by Sun et al. [Phys. Rev. B 64, 094108 (2001)]. Furthermore, the atomic structures with the maximum number of C-C bonds for c-BC2N 2 x 2 x 2, 3 x 3 x 3, and 4 x 4 x 4 superlattices were found by imposing the greedy algorithm in the tree data structure. This new structural motif has not been previously proposed in the literature. A total of up to 512 atoms in the c-BC2N superlattice are taken into consideration. The atoms in these superlattices are in diamond-like structural form. Furthermore, the C atoms, as well as B and N atoms, form the octahedral motif separately. The octahedral structure consisting of C is bounded with (111) facets, and each facet is interfaced to a neighboring octahedral structure consisting of B and N atoms. The electronic and mechanical properties of newly identified low energy structures were analyzed. (C) 2010 Elsevier B.V. All rights reserved.
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