期刊
PHYSICAL REVIEW B
卷 80, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.161411
关键词
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资金
- Hungarian OTKA [K-67886]
- NIIF Supercomputer [1090]
- Hungarian Academy of Sciences
Absorption spectrum of small nanodiamonds, i.e., diamondoids has been recently measured exhibiting features that are not understood. Previous calculations, even beyond standard density-functional theory (DFT), failed to obtain the experimental optical gaps (E(g)) of diamondoids. We show that all-electron time-dependent DFT (TD-DFT) calculations including hybrid functional in the TD-DFT kernel are able to provide quantitatively accurate results. Our calculations demonstrate that Rydberg transitions are characteristic even for relatively large nanodiamonds resulting in low E(g). The nonmonotonic size dependence of E(g) is explained by symmetry considerations.
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