Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

Jeremy Kua; Lincoln J. Lauhon; Wilson Ho; William A. Goddard

doi:10.1063/1.1396815

Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

Jeremy Kua, Lincoln J. Lauhon, Wilson Ho, William A. Goddard

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

First principles nonlocal density functional calculations on slabs of metal atoms were carried out. Activated diffusion and tunneling rates were observed. Necessary parameters, including, the energy surface and the vibrational modes, were determined.

Original language	English (US)
Pages (from-to)	5620-5624
Number of pages	5
Journal	Journal of Chemical Physics
Volume	115
Issue number	12
DOIs	https://doi.org/10.1063/1.1396815
State	Published - Sep 22 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1396815

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title = "Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments",

abstract = "First principles nonlocal density functional calculations on slabs of metal atoms were carried out. Activated diffusion and tunneling rates were observed. Necessary parameters, including, the energy surface and the vibrational modes, were determined.",

author = "Jeremy Kua and Lauhon, {Lincoln J.} and Wilson Ho and Goddard, {William A.}",

year = "2001",

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volume = "115",

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Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments. / Kua, Jeremy; Lauhon, Lincoln J.; Ho, Wilson et al.
In: Journal of Chemical Physics, Vol. 115, No. 12, 22.09.2001, p. 5620-5624.

Research output: Contribution to journal › Article › peer-review

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T1 - Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

AU - Kua, Jeremy

AU - Lauhon, Lincoln J.

AU - Ho, Wilson

AU - Goddard, William A.

PY - 2001/9/22

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Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments

Abstract

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