TY - JOUR
T1 - Ab initio molecular dynamics simulations for collision between C−60and alkali-metal ions
T2 - A possibility of Li@C60
AU - Ohno, Kaoru
AU - Maruyama, Yutaka
AU - Esfarjani, Keivan
AU - Kawazoe, Yoshiyuki
AU - Sato, Noriyoshi
AU - Hatakeyama, Rikizo
AU - Hirata, Takamichi
AU - Niwano, Michio
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1996/5/6
Y1 - 1996/5/6
N2 - Collisions between C−60and alkali-metal ion are investigated by an ab initio molecular dynamics simulation at 1000 K. When Li+ with kinetic energy ∼5eV hits the center of a six-membered ring of C−60, Li@C60 is created. If either the kinetic energy is lower or the collision occurs off center, the Li+ ion stays outside, and C60 is deformed by the shock. In some cases, several bonds of C60 break after the bombardment; this may make the insertion of alkali-metal ion easier.
AB - Collisions between C−60and alkali-metal ion are investigated by an ab initio molecular dynamics simulation at 1000 K. When Li+ with kinetic energy ∼5eV hits the center of a six-membered ring of C−60, Li@C60 is created. If either the kinetic energy is lower or the collision occurs off center, the Li+ ion stays outside, and C60 is deformed by the shock. In some cases, several bonds of C60 break after the bombardment; this may make the insertion of alkali-metal ion easier.
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U2 - 10.1103/PhysRevLett.76.3590
DO - 10.1103/PhysRevLett.76.3590
M3 - Article
AN - SCOPUS:0001585109
VL - 76
SP - 3590
EP - 3593
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 19
ER -