Quantum-chemistry calculation of BnNn-rings (n = 1-6) and fulborenes, the fullerene-like molecules BnNn (n = 12, 24, 60)
Electronic structure of the boron nitride rings and fullerene-like BN-molecules (the fulborenes) are calculated using MNDO, AM1, Extended Huckel, INDO and ab initio (STO-3G) methods. The fulborene B⁶⁰N⁶⁰ is confirmed as the boron nitride analogue of buckminster-fullerene C⁶⁰. Comparisons with other...
Збережено в:
| Дата: | 2000 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України
2000
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| Назва видання: | Semiconductor Physics Quantum Electronics & Optoelectronics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/121199 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Quantum-chemistry calculation of BnNn-rings (n = 1-6) and fulborenes, the fullerene-like molecules BnNn (n = 12, 24, 60) / D.M. Sheichenko, A.V. Pokropivny, V.V. Pokropivny // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2000. — Т. 3, № 4. — С. 545-549. — Бібліогр.: 19 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Electronic structure of the boron nitride rings and fullerene-like BN-molecules (the fulborenes) are calculated using MNDO, AM1, Extended Huckel, INDO and ab initio (STO-3G) methods. The fulborene B⁶⁰N⁶⁰ is confirmed as the boron nitride analogue of buckminster-fullerene C⁶⁰. Comparisons with other calculations are presented and possible applications as nanoporous materials and photonic crystals are discussed. |
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