Abstract
Empirical bond order potential (BOP) with the aid of ab initio calculations is applied to investigate the structural stability of 3-fold coordinated graphitic structure for binary octet ANB8−N compounds including C, BN, BeO, Si, and AlP. The graphitic structure is favored in C and BN with small ratio of equilibrium bond length and large bond order p(3) where superscript corresponds to the coordination number. Employing simple electrostatic interaction, the structural phase diagram is successfully obtained as functions of and p(3) using critical bond order for stabilizing the graphitic structure.
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