High coverage of hydrogen on a (10,0) single-walled boron nitride nanotube

The binding energy of hydrogen atoms to a (10,0) single-walled boron nitride nanotube (SWBNNT) is calculated at 25%, 50%, 75%, and 100% coverage using the density functional theory. The average binding energy is highest at 50% coverage when the H atoms are adsorbed on the adjacent B and N atoms along the tube axis and the value is -53.93 kcal/mol, which is similar to half of the H - H binding energy. Also, the band gap (-4.29 eV) of the pristine (10,0) SWBNNT is decreased up to -2.01 eV for the H-adsorbed BNNT with 50% coverage.
Publisher
AMER PHYSICAL SOC
Issue Date
2005-09
Language
ENG
Keywords

CARBON NANOTUBE; MOLECULES; ENERGY; PLANE

Citation

PHYSICAL REVIEW B, v.72, no.11, pp.487 - 495

ISSN
1098-0121
DOI
10.1103/PhysRevB.72.113402
URI
http://hdl.handle.net/10203/2442
Appears in Collection
EEW-Journal Papers(저널논문)MS-Journal Papers(저널논문)
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