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Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

✍ Scribed by Krishnan, Sridevi; Vadapoo, Rajasekarakumar; Riley, Kevin; Velev, Julian


Book ID
111952894
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
451 KB
Volume
84
Category
Article
ISSN
1098-0121

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## Abstract We present a first principles calculation on the electronic structure and optical properties of ultrasmall‐diameter (2,2) boron nitride, silicon carbide, and carbon nanotubes (BNNT, SiCNT, and CNT) by using full potential linear augmented plane wave (FP‐LAPW) and pseudo potential plane