Collision of hydrogen atom with single-walled carbon nanotube: Adsorption, insertion, and healing

Interaction of hydrogen atom with (5, 5) single-walled carbon nanotube (SWNT) has been studied over the collision energy range from 1 to 30 eV using a molecular dynamics simulation method. In the energy interval of 1–3 eV, the hydrogen atom can be chemisorbed on the outer wall of the SWNT, provided...

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Veröffentlicht in:The Journal of chemical physics 2001-11, Vol.115 (17), p.8152-8156
Hauptverfasser: Ma, Yuchen, Xia, Yueyuan, Zhao, Mingwen, Ying, Minju, Liu, Xiangdong, Liu, Pijun
Format: Artikel
Sprache:eng
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Zusammenfassung:Interaction of hydrogen atom with (5, 5) single-walled carbon nanotube (SWNT) has been studied over the collision energy range from 1 to 30 eV using a molecular dynamics simulation method. In the energy interval of 1–3 eV, the hydrogen atom can be chemisorbed on the outer wall of the SWNT, provided the impact point is near a vertex carbon atom of a hexagon. The lowest incident energy needed for a hydrogen atom to pass through a hexagon ring on the SWNT is estimated to be 14 eV. Hydrogen atoms that enter into the SWNT would either be encapsulated in it to form endohedral H@tube complex, or escape out of it. The hole on the sidewall of the nanotube induced by the collision of hydrogen atom can be healed after relaxation for several picoseconds.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1409541