H(D) → D(H) Cu(111) collision system: Molecular dynamics study of surface temperature effects
Yazarlar (2)
Doç. Dr. Can Doğan VURDU Kastamonu Üniversitesi, Türkiye
Ziya B. Gven
Çankaya Üniversitesi, Türkiye
Çankaya Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Journal of Chemical Physics | ||
| Dergi ISSN | 0021-9606 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 25-04-2011 |
| Cilt / Sayı / Sayfa | 134 / 16 / 164306–0 | DOI | 10.1063/1.3583811 |
| Makale Linki | http://aip.scitation.org/doi/10.1063/1.3583811 | ||
| Özet |
| All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu (111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 11 |
| Scopus | 10 |
| Google Scholar | 13 |