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The total magnetic moments for the V3B+1N, V6B+3N, and V10B+6N structures with N-N bonds at vertex of vacancy are 0, 3, and 6 μ B, respectively.
One is a symmetric structure (denoted as N-symm) in which no noticeable change of structure at vertex of triangular vacancy is found when compared with the pristine h-BN sheet, whereas the other is a distortion structure (denoted as NN-bond) that shows N-N bonds at all vertices of triangular hole vacancy in h-BN sheet.
This large vacancy structure has the longer edge length of triangular shape than that of small vacancy structure, which means that the B-N bonds around the vacancy hole is less affected by the formation of N-N bond at vertex of vacancy hole in large vacancy structures (and thus the bond lengths between B and N atoms remain almost the same at the edge of vacancy structure).
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