dc.contributor.author |
Vurdu, Can D.
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dc.contributor.author |
Güvenç, Ziya B.
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dc.date.accessioned |
2016-05-12T08:31:41Z |
|
dc.date.available |
2016-05-12T08:31:41Z |
|
dc.date.issued |
2010-03 |
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dc.identifier.citation |
Vurdu, C.D., Güvenç, Z.B. (2010). Developing interaction potential for H (2H) -> Cu(111) interaction system: A numerical study. Communications In Nonlinear Science And Numerical Simulation, 15(3), 648-656. http://dx.doi.org/10.1016/j.cnsns.2009.05.007 |
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dc.identifier.issn |
1007-5704 |
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dc.identifier.uri |
http://hdl.handle.net/20.500.12416/1002 |
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dc.description.abstract |
In this study, we have used London-Eyring-Polanyi-Sato (LEPS) functional form as an interaction potential energy function to simulate H (2H) -> Cu(1 1 1) interaction system The parameters of the LEPS function are determined in order to analyze reaction dynamics via molecular dynamics computer simulations of the Cu(1 1 1) surface and H/(2H) system. Nonlinear least-squares method is used to find the LEPS parameters. For this purpose, we use the energy points which were calculated by a density-functional theory method with the generalized gradient approximation including exchange-correlation energy for various configurations of one and two hydrogen atoms on the Cu(1 1 1) surface. After the fitting procedures, two different parameters sets are obtained that the calculated root-mean-square values are close to each other. Using these sets, contour plots of the potential energy surfaces are analyzed for H -> Cu(1 1 1) and 2H -> Cu(1 1 1) interactions systems. In addition. sticking, penetration, and scattering sites on the surface are analyzed by using these sets |
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dc.language.iso |
eng |
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dc.publisher |
Elsevier Science |
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dc.relation.isversionof |
10.1016/j.cnsns.2009.05.007 |
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dc.rights |
info:eu-repo/semantics/closedAccess |
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dc.subject |
Potential Energy Surface |
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dc.subject |
LEPS Surface Chemistry |
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dc.subject |
Adsorption Hydrogen |
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dc.title |
Developing interaction potential for H (2H) -> Cu(111) interaction system: A numerical study |
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dc.type |
article |
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dc.relation.journal |
Communications In Nonlinear Science And Numerical Simulation |
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dc.identifier.volume |
15 |
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dc.identifier.issue |
3 |
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dc.identifier.startpage |
648 |
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dc.identifier.endpage |
656 |
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dc.contributor.department |
Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği |
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