Vurdu, Can D.Guevenc, Ziya B.06.01. Bilgisayar Mühendisliği06. Mühendislik Fakültesi01. Çankaya Üniversitesi2016-05-122025-09-182016-05-122025-09-182010Vurdu, 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.2009.05.0071007-57041878-7274https://doi.org/10.1016/j.cnsns.2009.05.007https://hdl.handle.net/123456789/11401Vurdu, Can Dogan/0000-0002-5179-1266In 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. (C) 2009 Elsevier B.V. All rights reserved.eninfo:eu-repo/semantics/closedAccessAdsorptionHydrogenPotential Energy SurfaceLepsSurface ChemistryArticle10.1016/j.cnsns.2009.05.0072-s2.0-70349829826