کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
759859 | 896496 | 2010 | 9 صفحه PDF | دانلود رایگان |
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.
Journal: Communications in Nonlinear Science and Numerical Simulation - Volume 15, Issue 3, March 2010, Pages 648–656