Journal
SURFACE SCIENCE
Volume 606, Issue 11-12, Pages 981-985Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2012.02.019
Keywords
Aluminum nitride nanotubes; Aluminum phosphide nanotubes; Boron nitride nanotubes; Boron phosphide nanotubes; B97D; Density functional theory
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Behavior of CO adsorption on the surface of RN, AlN, BP, and AlP nanotubes was investigated using density functional theory calculations, by means of B3LYP and B97D functionals. It was found that energetic feasibility of this process depends on several factors including LUMO energy level of tubes, electron density, and length of the surrounding bonds of adsorbing atoms plus their hybridization. These factors compete against each other to specify the adsorption behavior of the tubes. Frontier molecular orbital theory (FMO) and structural analyses show that high energy level of LUMO and short bond lengths of the tube surfaces prevent the adsorption of CO on BN nanotubes. The results suggest that the AlN nanotubes are energetically the most favorable cases toward the CO adsorption. It was found that B97D functional changes the absolute energy values of B3LYP results, but it doesn't change their relative-order of magnitudes. (C) 2012 Elsevier B.V. All rights reserved.
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