Zig-zag boron nitride nanotubes functionalization with acetylene molecules: a density functional theory study
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DOI: 10.1007/s10450-018-9985-7
Abstract: Spin-polarized first-principles total-energy calculations have been performed in order to investigate the organic functionalization of zig-zag boron nitride nanotubes (BNNTs) with acetylene molecules. Calculations have been done within the periodic density functional theory (DFT), including… read more here.
Keywords: acetylene molecules; zag boron; zig zag; boron nitride ... See more keywords