摘要
Possible isomers of buckybowl with various N contents (5-15%) were systematically searched with density functional theory (DFT) calculations. N doped buckybowls are predicted to be more stable than the well-known C48N12 azafullerene. The N-doping pattern in buckybowl presents different character from that of fullerenes. Vibrational properties of the heterobuckybowls vary with the relative positions of substituted atoms in buckybowl. The modified electronic properties of buckybowl by N doping lead to enhancement of the second hyperpolarizabilities, which implies that heterobuckybowls could be potential nonlinear optical materials and possible building blocks for molecular electronics and photonic devices.
源语言 | 英语 |
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页(从-至) | 1553-1560 |
页数 | 8 |
期刊 | International Journal of Quantum Chemistry |
卷 | 115 |
期 | 21 |
DOI | |
出版状态 | 已出版 - 1 11月 2015 |