𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

✍ Scribed by Rabee Khorrampour; Mehdi D. Esrafili; Nasser L. Hadipour


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
395 KB
Volume
41
Category
Article
ISSN
1386-9477

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A dual-level ab initio and hybrid densit
✍ Yue Zhang; Shaowen Zhang; Qian Shu Li πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 127 KB

## Abstract We present a direct __ab initio__ and hybrid density functional theory dynamics study of the thermal rate constants of the unimolecular decomposition reaction of C~2~H~5~O β†’ CH~2~O + CH~3~ at a high‐pressure limit. MPW1K/6‐31+G(d,p), MP2/6‐31+G(d,p), and MP2(full)/6‐31G(d) methods were

Surface reactions in atomic layer deposi
✍ Jie Ren; Guangfen Zhou; Yongqi Hu; Haichao Jiang; David Wei Zhang πŸ“‚ Article πŸ“… 2008 πŸ› Elsevier Science 🌐 English βš– 758 KB

k oxides on the hydroxylated and sulfur-passivated GaAs(1 0 0) surface will be intensively compared theoretically.

Density functional theory study of the s
✍ Zexing Cao; Miquel SolΓ ; Hui Xian; Miquel Duran; Qianer Zhang πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 171 KB πŸ‘ 2 views

Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located