Developing interaction potential for H (2H) -> Cu(111) interaction system: A numerical study

作者：Vurdu Can D; Guevenc Ziya B

来源：Communications in Nonlinear Science & Numerical Simulation, 2010, 15(3): 648-656.

DOI：10.1016/j.cnsns.2009.05.007

• Potential energy surface
• LEPS
• Surface chemistry
• Adsorption
• Hydrogen

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.

• 出版日期2010-3