First-pinciples study on the oxidation mechanism of carbon nanotube caps = 탄소나노튜브 캡에서의 산화과정에 관한 제일원리 연구

We investigate the oxidation mechanism of carbon nanotube caps through first-principles pseudopotential calculations. An oxygen molecule is found to adsorb on the cap with the energy barrier of about 2 eV. We find that the bond breaking of the O-O and C-C bonds at the adsorption sites can occur with small energy barriers, forming more stable geometries. This process is dominant for the 6-6 bond than for the 6-5 bond at the cap. We also consider adsorptions on the perfect carbon nanotube wall and find that the cap oxidation is preferred than the wall oxidation, which is consistent with experimental results.
Advisors
Chang, Kee-Jooresearcher장기주researcher
Publisher
한국과학기술원
Issue Date
2001
Identifier
165992/325007 / 000993205
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 물리학과, 2001.2, [ [ii], 25 p. ]

Keywords

cap; oxidation; carbon nanotube; first-principles; 제일원리; 산화; 캡; 탄소나노튜브

URI
http://hdl.handle.net/10203/48573
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=165992&flag=t
Appears in Collection
PH-Theses_Master(석사논문)
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