Self-Interaction Error of Local Density Functionals for Molecules and Nanotubes
Yazarlar (4)
K. Bakhshi Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
A. Ilkhani
Islamic Azad University, Yazd Branch, İran
Islamic Azad University, Yazd Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures | ||
| Dergi ISSN | 1536-383X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 19 / 8 / 692–699 | DOI | 10.1080/1536383X.2010.515759 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-79961059622&partnerID=MN8TOARS | ||
| 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 |
Science Direct
Self-Interaction Error of Local Density Functionals for Molecules and Nanotubes
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |