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- W2127052603 abstract "We investigate the nature of hydrogen bonding in cubic (c-BN) and hexagonal boron nitride (h-BN) using a density-functional based nonorthogonal tight-binding scheme. By conjugate gradient methods, we determine stable and metastable bonding positions in fully geometrically optimized crystalline bulk supercells. We describe the geometries and electronic bonding properties in detail and classify the energetic order of the various defects." @default.
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- W2127052603 date "1997-05-01" @default.
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- W2127052603 title "Bonding of hydrogen in crystalline boron nitride" @default.
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- W2127052603 doi "https://doi.org/10.1016/s0038-1098(97)00067-7" @default.
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