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• W2056570092 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 1 × 1 × 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 × 2 × 2, 3 × 3 × 3, and 4 × 4 × 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." @default.
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• W2056570092 date "2010-11-01" @default.
• W2056570092 modified "2023-09-24" @default.
• W2056570092 title "Atomic structure and mechanical properties of BC2N superlattice" @default.
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• W2056570092 doi "https://doi.org/10.1016/j.diamond.2010.06.022" @default.
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