Vurdu C.Güvenç Z.2023-04-122023-04-122010-03-0110075704https://hdl.handle.net/20.500.12597/6195In 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. © 2009 Elsevier B.V. All rights reserved.falseAdsorption | Hydrogen | LEPS | Potential energy surface | Surface chemistryArticle10.1016/j.cnsns.2009.05.0072-s2.0-70349829826