| Yazarlar |
Doç. Dr. Can Doğan VURDU
Kastamonu Üniversitesi, Türkiye |
Ziya Burhanettin Güvenç
|
| Özet |
| 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. © 2009 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Potential energy surface,LEPS,Surface chemistry,Adsorption,Hydrogen |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Communications in Nonlinear Science and Numerical Simulation |
| Dergi ISSN | 1007-5704 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 03-2010 |
| Cilt No | 15 |
| Sayı | 3 |
| Sayfalar | 648 / 656 |
| Doi Numarası | 10.1016/j.cnsns.2009.05.007 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1007570409002524 |
| Atıf Sayıları | |
| WoS | 4 |
| SCOPUS | 3 |
