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 and Process Simulation Center
California Institute of Technology
Harvard University
Department of Physics and Astronomy
Long Beach VA and University of California

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

48 Citations (Scopus)

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
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
Publication status	Published - 22 Sept 2001
Externally published	Yes

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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",

month = sep,

day = "22",

doi = "10.1063/1.1396815",

language = "English",

volume = "115",

pages = "5620--5624",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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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

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 -

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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