Abstract
Based on the first-principles calculations, we have investigated the structure and electronic property of adsorbed small-molecules on boron nitride nanotubes (BNNTs). It is found thatthe sites of LUMO and HOMO would be changed after BNNTs absorbed the different small moleculesThe energy gap of BNNTs decreases with increasing the distance between small molecule and BNNTThe adsorption effect of BNNT will be optimal as the distance between the small molecule and BNNT is from 1 to 1.5 A. The potential application of BNNT as highly sensitive gas sensor for N-based small molecules has also been discussed.
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