DOI: 10.1063/1.431663. A model potential for chemisorption: H2+W(001)

A model potential for chemisorption: H2+W(001)

10.1063/1.431663

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A potential function to describe the interaction of a diatomic molecule with a solid surface is formulated as a modified LEPS potential. The surface is approximated by a rigid background potential, periodic in the plane of the surface. It is assumed that the individual atom–atom and atom–surface potentials are known and can be reasonably approximated by Morse functions. H2+W (001) is presented as an example. One adjustable Sato parameter is introduced and by varying this parameter a wide range of potentials can be generated. The functional form is sufficiently simple so that classical trajectory studies of the reaction dynamics are feasible. Several illustrative trajectories are presented.

Bibliography

McCreery, J. H., & Wolken, G. (1975). A model potential for chemisorption: H2+W(001). The Journal of Chemical Physics, 63(6), 2340â2349.

Authors 2

Jane Hylton McCreery (first)
George Wolken (additional)

References 30 Referenced 134

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{'key': '2024020913122286900_r2', 'first-page': '1230', 'volume': '10', 'year': '1974', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1974)
{'key': '2024020913122286900_r3', 'first-page': '308', 'volume': '6', 'year': '1958', 'journal-title': 'J. Res. Inst. for Catalysis'} / J. Res. Inst. for Catalysis (1958)
10.1016/B978-0-12-002901-3.50007-6 / Solid State Surf. Sci. (1969)
10.1116/1.1317718 / J. Vac. Sci. Tech. (1972)
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10.1116/1.1318049 / J. Vac. Sci. Tech. (1973)
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{'key': '2024020913122286900_r15'}
10.1103/PhysRevB.6.633 / Phys. Rev. B (1972)
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10.1088/0022-3719/6/5/015 / J. Phys. C (1973)
{'key': '2024020913122286900_r28', 'first-page': '2401', 'volume': '10', 'year': '1974', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1974)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 3:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:01 a.m.)
Indexed	1 month, 3 weeks ago (July 1, 2025, 11:40 a.m.)
Issued	49 years, 11 months ago (Sept. 15, 1975)
Published	49 years, 11 months ago (Sept. 15, 1975)
Published Print	49 years, 11 months ago (Sept. 15, 1975)

Funders 0

None

BibTeX

@article{McCreery_1975, title={A model potential for chemisorption: H2+W(001)}, volume={63}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431663}, DOI={10.1063/1.431663}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McCreery, Jane Hylton and Wolken, George}, year={1975}, month=sep, pages={2340–2349} }

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