Ab initio study of thermodynamic properties, IR spectra and electrical properties of CU4 O3 H2 nanosemiconductor
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Life Science Journal | ||
| Dergi ISSN | 1097-8135 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Cilt / Sayı / Sayfa | 9 / 4 / 1729–1738 | DOI | – |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84877070732&partnerID=MN8TOARS | ||
| Özet |
| Cupric oxide is a p-type semiconductor has received a considerable attention due to their interesting properties, such as high-temperature superconductors, optical switch and anode electrodes for batteries. In this theoretical study thermodynamic properties and hyperfine spectroscopic parameters of this novel compound are carried out within a density functional methods (B3LYP, B1LYP and B3P86) employing 6-31G+ (d) basis set. All calculations were performed using GAUSSIAN 98 packages of program. Thermodynamic properties of Cu |
| Anahtar Kelimeler |
| Ab initio | HOMO and LUMO | Hyperfine spectroscopic parameters | IR spectra | Nanosemiconductor | Thermodynamic property |
