Theoretical Studies of the Interaction of an Open-Ended Boron Nitride Nanotube (BNNT) with Gas Molecules

Journal of Physical Chemistry C - J PHYS CHEM C 12/2008; 112(51). DOI: 10.1021/jp805790s

ABSTRACT We have systematically studied the effects of several gaseous adsorbates (H2, N2, O2, and H2O) on the electronic properties of open edges of boron nitride nanotubes (BNNTs) by using density functional theory calculations. The results indicate that all of the molecules, except N2, dissociate and chemisorb on open BNNT edges with large adsorption energies because the tube edge has either an open or capped structure and thus has dangling bonds or pentagonal defects. The high reactivity of an open-ended BNNT even can be comparable with that of its carbon counterpart, although the wall of the BNNT is chemically more stable than a single-walled carbon nanotube’s wall. Moreover, we note that adsorption of gases at the tips of open BNNTs can modify their electronic properties in various ways. A considerable amount of charge transferred for the adsorption of gases on the open BNNTs may account for the changes of the electronic properties. Interestingly, the open (5,5) BNNT exhibits the properties of wide-band-gap materials when gases are adsorbed at top sites, while a smaller band gap is observed when these gases are adsorbed on seat sites. Additionally, the magnetic moments of gas-adsorbed N atoms in the open N-rich-ended (8,0) are significantly decreased because the dangling bonds are “saturated”. The present results might be helpful in the design of BNNT-based nanomaterials such as field emitters or nanojunctions.

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