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Developing interaction potential for H 2H Cu 111 interaction system A numerical study       
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
Adsorption | Hydrogen | LEPS | Potential energy surface | Surface chemistry
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