The effect of exchange and correlation on properties of carbon nanotube structure: A DFT study
| Yazarlar (1) |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work. |
| Anahtar Kelimeler |
| Carbon nanotube | Correlation | Density Functional Theory | Exchange |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of the Korean Chemical Society |
| Dergi ISSN | 1017-2548 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2011 |
| Cilt No | 55 |
| Sayı | 1 |
| Sayfalar | 7 / 13 |
| Doi Numarası | 10.5012/jkcs.2011.55.1.007 |
| Makale Linki | http://dx.doi.org/10.5012/jkcs.2011.55.1.007 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 5 |
| SCOPUS | 5 |
The effect of exchange and correlation on properties of carbon nanotube structure: A DFT study