期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.226403
关键词
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资金
- U.S. Department of Energy (DOE) Office of Basic Energy Sciences [DE-SC0001091]
- DOE [DE-AC04-94AL85000]
- Welch Foundation [F0020]
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic molecules, we show that this scheme gives accurate descriptions of ionization and dimer dissociation. We demonstrate that the excess hole in perfect molecular crystals forms self-trapped molecular polarons. The predicted absolute ionization potentials of both localized and delocalized holes are consistent with experimental values.
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