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Quantum diffusion of hydrogen and deuterium on nickel (100)

被引：17
作者：
Baer, R [1 ]
Zeiri, Y
Kosloff, R
机构：
[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA
[3] Nucl Res Ctr Negev, Dept Chem, IL-84190 Beer Sheva, Israel
[4] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel
[5] Hebrew Univ Jerusalem, Fritz Haber Res Ctr, IL-91904 Jerusalem, Israel
来源：
SURFACE SCIENCE | 1998年 / 411卷 / 1-2期
基金：
以色列科学基金会;
关键词：
ab initio quantum chemical methods and calculations; computer simulations; construction and use of effective interatomic interactions; diffusion and migration; hydrogen; low index single crystal surfaces; nickel; single crystal surfaces;
D O I：
10.1016/S0039-6028(98)00322-7
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The diffusion constants of hydrogen and deuterium at low temperature are calculated using the surrogate Hamiltonian method and an embedded atom potential. A comparison with previous experimental and theoretical results is made. A crossover to temperature-independent tunneling occurs at 69 K for hydrogen and at 46 K for deuterium. An inverse isotope effect at intermediate temperatures is found, consistent with experiment. Deviations are found at low temperature where a large isotope effect is calculated. (C) 1998 Published by Elsevier Science B.V. All rights reserved.
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页码：L783 / L788
页数：6
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