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Quantum Diffusion of Hydrogen and Isotopes in Metals
Author(s) -
Dyer Matthew,
Zhang Changjun,
Alavi Ali
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400638
Subject(s) - density functional theory , diffusion , excited state , isotope , quantum , octahedron , hydrogen , chemistry , kinetic isotope effect , tetrahedron , chemical physics , atomic physics , quantum chemistry , physics , computational chemistry , thermodynamics , crystallography , quantum mechanics , crystal structure , deuterium , electrode , electrochemistry , organic chemistry
Quantum diffusion constants of H and its isotopes in Pd and Nb are computed using Kubo theory applied on potential‐energy surfaces obtained from density functional theory. The figure shows an excited state of H in Pd. This state is among several states which are below the classical barrier but are also delocalised between the octahedral and tetrahedral sites that contribute to quantum diffusion at low temperatures.