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

California Institute of Technology
Harvard University
Long Beach VA and University of California

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	5620-5624
Nombre de pages	5
journal	Journal of Chemical Physics
Volume	115
Numéro de publication	12
Les DOIs	https://doi.org/10.1063/1.1396815
état	Publié - 22 sept. 2001
Modification externe	Oui

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10.1063/1.1396815

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@article{3478fe5591d349c0a961a6e1303f55ac,

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",

month = sep,

day = "22",

doi = "10.1063/1.1396815",

language = "English",

volume = "115",

pages = "5620--5624",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

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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.
Dans: Journal of Chemical Physics, Vol 115, Numéro 12, 22.09.2001, p. 5620-5624.

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

TY - JOUR

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

Y1 - 2001/9/22

N2 - 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.

AB - 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.

U2 - 10.1063/1.1396815

DO - 10.1063/1.1396815

M3 - Article

AN - SCOPUS:0035934529

SN - 0021-9606

VL - 115

SP - 5620

EP - 5624

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -