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The electronic sensitivity of pristine, Ni- and Si-doped graphynes to ammonia (NH 3 ) molecule was investigated using density functional theory, including dispersion correction. It was found that NH 3 is weakly adsorbed on the sheet, releasing energy of 2.9–4.4 kcal/mol, and the electronic properties of the sheet are not significantly changed. Although both Ni-doping and Si-doping...
The properties and reactivity of Si-doped hexagonal boron nitride (h-BN) sheets were studied using density functional theory (DFT) methods. We find that Si impurity is more likely to substitute the boron site (SiB) due to the low formation energy. Si-doping severely deforms h-BN sheet, resulting in the local curvature changes of h-BN sheet. Moreover, Si-doping introduces two spin localized states...
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