Quantum diffusion of hydrogen and deuterium on nickel (100)

Roi Baer; Yehuda Zeiri; Ronnie Kosloff

doi:10.1016/S0039-6028(98)00322-7

Quantum diffusion of hydrogen and deuterium on nickel (100)

Roi Baer^*, Yehuda Zeiri, Ronnie Kosloff

^*Corresponding author for this work

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

16 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	L783-L788
Journal	Surface Science
Volume	411
Issue number	1-2
DOIs	https://doi.org/10.1016/S0039-6028(98)00322-7
State	Published - 11 Aug 1998
Externally published	Yes

Bibliographical note

Funding Information:
This work was supported by the Israel Science Foundation. R.B. wishes to thank D. Neuhauser for enlightening discussions.

Keywords

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

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10.1016/S0039-6028(98)00322-7

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title = "Quantum diffusion of hydrogen and deuterium on nickel (100)",

abstract = "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.",

keywords = "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",

author = "Roi Baer and Yehuda Zeiri and Ronnie Kosloff",

note = "Funding Information: This work was supported by the Israel Science Foundation. R.B. wishes to thank D. Neuhauser for enlightening discussions.",

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doi = "10.1016/S0039-6028(98)00322-7",

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T1 - Quantum diffusion of hydrogen and deuterium on nickel (100)

AU - Baer, Roi

AU - Zeiri, Yehuda

AU - Kosloff, Ronnie

N1 - Funding Information: This work was supported by the Israel Science Foundation. R.B. wishes to thank D. Neuhauser for enlightening discussions.

PY - 1998/8/11

Y1 - 1998/8/11

N2 - 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.

AB - 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.

KW - Ab initio quantum chemical methods and calculations

KW - Computer simulations

KW - Construction and use of effective interatomic interactions

KW - Diffusion and migration

KW - Hydrogen

KW - Low index single crystal surfaces

KW - Nickel

KW - Single crystal surfaces

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AN - SCOPUS:0032138530

SN - 0039-6028

VL - 411

SP - L783-L788

JO - Surface Science

JF - Surface Science

IS - 1-2

ER -

Quantum diffusion of hydrogen and deuterium on nickel (100)

Abstract

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