An investigation into the structural, electronic, and non-linear optical properties in CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages
Yazarlar (5)
K. Soyarslan Gazi Üniversitesi, Türkiye
B. Ortatepe Gazi Üniversitesi, Türkiye
Öğr. Gör. Bekir YURDUGÜZEL Kırşehir Ahi Evran Üniversitesi, Türkiye
M. T. Güllüoğlu
Harran Üniversitesi, Türkiye
Harran Üniversitesi, Türkiye
Y. Erdogdu Gazi Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Molecular Modeling (Q3) | ||
| Dergi ISSN | 1610-2940 Dergi Bilgileri (2022) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2022 |
| Kabul Tarihi | 04-10-2022 | Yayınlanma Tarihi | 12-10-2022 |
| Cilt / Sayı / Sayfa | 28 / 11 / 352–0 | DOI | 10.1007/s00894-022-05348-9 |
| Makale Linki | http://dx.doi.org/10.1007/s00894-022-05348-9 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
Spektroskopi
Nanoteknoloji
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| Özet |
| The present study attempts to investigate the structural, electronic, and non-linear optical properties of CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages based on Density Functional Theory (DFT). In the DFT calculations, the B3LYP/6-311G(d,p) and CAM-B3LYP/6–311 + + G(d,p) level of theories were used. The isomers of each fullerene have been received from the Fullerene Structure Library. These isomers have optimized using the B3LYP/6-311G(d,p). The results included optimization of the neutral and ionic state structures according to their multiplicity. Geometries, optimization energies, relative energies, frequencies, HOMO, LUMO, and HOMO–LUMO gap of these stable fullerene cages have been predicted by B3LYP/6-311G(d,p). Afterwards, the most stable structures have been re-optimized using the CAM-B3LYP /6–311 + + G(d,p). Finally, non-linear optical properties, Fukui … |
| Anahtar Kelimeler |
| DFT | Fullerenes | HOMO | LUMO energies | Non-linear optical properties |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 6 |
| Scopus | 6 |
| Google Scholar | 8 |