| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| In this work, we have presented the self-interaction error (SIE) for some groups of materials (atoms, molecules, aromatics, amino acid and nanotube). An effort was made to show that there is a relation between the variation of SIE and the eigenvalues for the highest occupied atomic orbital (-εHOMO]). Also, finding a relation between the HOMO energy and hydrogen bonding was another purpose of this work. Gaussian 98 code was used with the hybrid methods (HF, HFB, BLYP, B3LYP, SVWN, BP86, BPW91, MPW1K and MPWB1K). 6-31G* and cc-PV5Z are the basis sets standard that were utilized. The dependency of the SIE and [image omitted] of systems on hybrid methods in order to find a correlation functional that yields the correct result of zero correlation energy for a system. © Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| Density functional theory | HOMO energy | self-interaction error |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures |
| Dergi ISSN | 1536-383X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2011 |
| Cilt No | 19 |
| Sayı | 8 |
| Sayfalar | 692 / 699 |
| Doi Numarası | 10.1080/1536383X.2010.515759 |
| Makale Linki | http://dx.doi.org/10.1080/1536383x.2010.515759 |
| Atıf Sayıları | |
| WoS | 3 |
| SCOPUS | 3 |
