Developing interaction potential for H 2H Cu 111 interaction system A numerical study
Yazarlar (2)
Doç. Dr. Can Doğan VURDU Kastamonu Üniversitesi, Türkiye
Ziya B. Güvenç
Çankaya Üniversitesi, Türkiye
Çankaya Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Communications in Nonlinear Science and Numerical Simulation | ||
| Dergi ISSN | 1007-5704 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2010 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-03-2010 |
| Cilt / Sayı / Sayfa | 15 / 3 / 648–656 | DOI | 10.1016/j.cnsns.2009.05.007 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1007570409002524 | ||
| 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(111) interaction system. The parameters of the LEPS function are determined in order to analyze reaction dynamics via molecular dynamics computer simulations of the Cu(111) 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(111) 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 … |
| Anahtar Kelimeler |
| Adsorption | Hydrogen | LEPS | Potential energy surface | Surface chemistry |
Science Direct
Developing interaction potential for H 2H Cu 111 interaction system A numerical study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 4 |
| Scopus | 3 |
| Google Scholar | 6 |