Quasiclassical studies of Eley Rideal and hot atom reactions on a surface at 94K H D D H Cu 111
Yazarlar (3)
Doç. Dr. Can Doğan VURDU Kastamonu Üniversitesi, Türkiye
S. Özçelik
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Z. B. Güvenç
Çankaya Üniversitesi, Türkiye
Çankaya Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Surface Science | ||
| Dergi ISSN | 0039-6028 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2007 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-09-2007 |
| Cilt / Sayı / Sayfa | 601 / 18 / 3745–3749 | DOI | 10.1016/j.susc.2007.04.041 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0039602807002658 | ||
| Özet |
| Reactions and reaction dynamics of gas-phase H(or D) atoms with D(or H) atoms adsorbed onto a Cu(111) surface have been investigated by the quasi-classical molecular dynamics method. To simulate the H(D)→D(H)+Cu(111) system at a 94K surface temperature, D(or H) adsorbates were disseminated arbitrarily on the surface of Cu(111) to form 0.50, 0.28 and 0.18ML of coverages. The interaction of hydrogen atoms and the surface system is worked out by an LEPS function. LEPS parameters have been determined by using the total energy values which were calculated by a density functional theory (DFT) method and the generalized gradient approximation (GGA) for the exchange-correlation energy for various configurations of one and two hydrogen atoms on the Cu(111) surface. The Cu(111) surface, imitated by an embedded-atom method which is a many-body potential parameterized by Voter-Chen, is … |
| Anahtar Kelimeler |
Science Direct
Quasiclassical studies of Eley Rideal and hot atom reactions on a surface at 94K H D D H Cu 111
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 7 |
| Google Scholar | 10 |