Title page for etd-0706110-115402


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URN etd-0706110-115402
Author Zhi-Quan Huang
Author's Email Address No Public.
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Department Physics
Year 2009
Semester 2
Degree Master
Type of Document
Language zh-TW.Big5 Chinese
Title Atomic structure and mechanical properties of of BC2N
Date of Defense 2010-05-28
Page Count 42
Keyword
  • greedy algorithm
  • first principle
  • BC2N
  • Abstract 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.
    Advisory Committee
  • Min-Hsiung Tsai - chair
  • De-Hone Lin - co-chair
  • Wang-Chuang Kuo - co-chair
  • Feng-Chuan Chuang - advisor
  • Files
  • etd-0706110-115402.pdf
  • indicate access worldwide
    Date of Submission 2010-07-06

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