Abstract
Based upon the semi-empirical AM1 method, we have modelled the adsorption of a single hydrogen atom onto the outer surfaces of single-walled zigzag boron nitride nanotubes. Our calculations suggest that the H atom is adsorbed over N and B sites and predict that the adsorption on the top of the former is energetically more favorable than on the top of the latter. In addition, we present the calculated charge transfer from the adatom to the nanotubes, which can significantly affect the electronic properties of nanotubes.
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MARGULIS, V., MURYUMIN, E., TOMILIN, O. (2007). ATOMIC HYDROGEN ADSORPTION ON BORON NITRIDE NANOTUBE SURFACES. In: Veziroglu, T.N., et al. Hydrogen Materials Science and Chemistry of Carbon Nanomaterials. NATO Security through Science Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-5514-0_36
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DOI: https://doi.org/10.1007/978-1-4020-5514-0_36
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-5512-6
Online ISBN: 978-1-4020-5514-0
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