TY - JOUR
T1 - An ab initio study of single-walled nanotubes bombarded with 50-150 eV Cs+ ions
AU - Khazaei, Mohammad
AU - Farajian, Amir A.
AU - Mizuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
PY - 2005/10/24
Y1 - 2005/10/24
N2 - We use ab initio molecular dynamics to investigate the mechanical response and geometric deformation for the capped and stem structures of (5,5) nanotubes, during doping by Cs ions. The favorable doping sites/energies are generally different from those of thicker tubes. After collision with kinetic energy 50 eV, the Cs ion is detached from the short, thin nanotubes; however, the dopants get adsorbed on long ones. At higher energies, partial encapsulation accompanied by local sp3 bondings and bridge-like structures is observed. Our estimates of distortion wave velocity support the observation that armchair nanotubes are less stiff compared to zigzag ones.
AB - We use ab initio molecular dynamics to investigate the mechanical response and geometric deformation for the capped and stem structures of (5,5) nanotubes, during doping by Cs ions. The favorable doping sites/energies are generally different from those of thicker tubes. After collision with kinetic energy 50 eV, the Cs ion is detached from the short, thin nanotubes; however, the dopants get adsorbed on long ones. At higher energies, partial encapsulation accompanied by local sp3 bondings and bridge-like structures is observed. Our estimates of distortion wave velocity support the observation that armchair nanotubes are less stiff compared to zigzag ones.
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U2 - 10.1016/j.cplett.2005.08.118
DO - 10.1016/j.cplett.2005.08.118
M3 - Article
AN - SCOPUS:26444467641
VL - 415
SP - 34
EP - 39
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -