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Atomic structure and mechanical properties of of BC2N

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 1x1x 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 2x2x2, 3x3x3, and 4x4x4 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.

Identiferoai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0706110-115402
Date06 July 2010
CreatorsHuang, Zhi-Quan
ContributorsWang-Chuang Kuo, De-Hone Lin, Min-Hsiung Tsai, Feng-Chuan Chuang
PublisherNSYSU
Source SetsNSYSU Electronic Thesis and Dissertation Archive
LanguageCholon
Detected LanguageEnglish
Typetext
Formatapplication/pdf
Sourcehttp://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0706110-115402
Rightsunrestricted, Copyright information available at source archive

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