Mechanisms and rates of interstitial H2 diffusion in crystalline C60 -: art. no. 105901

被引:25
|
作者
Uberuaga, BP
Voter, AF
Sieber, KK
Sholl, DS [1 ]
机构
[1] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA
[2] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA
[3] Natl Energy Technol Lab, Pittsburgh, PA 15236 USA
关键词
D O I
10.1103/PhysRevLett.91.105901
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Parallel replica dynamics and minimum energy path calculations have been used to study the diffusion mechanisms of H-2 in fcc C-60. Isolated interstitial H-2 molecules bind preferentially in the lattice octahedral (O) sites and diffuse by hopping between O and tetrahedral sites. The simulations reveal an unexpected mechanism involving an H-2 molecule diffusing through an already occupied O site, creating an H-2 dimer, with a lower activation barrier than diffusion into an empty O site. Kinetic Monte Carlo simulations of a lattice model based on these mechanisms indicate that events involving dimers greatly enhance the self-diffusion rates of interstitial H-2 in fee C-60.
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页数:4
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