Journal
CHINESE SCIENCE BULLETIN
Volume 57, Issue 34, Pages 4448-4452Publisher
SCIENCE PRESS
DOI: 10.1007/s11434-012-5437-z
Keywords
corannulene (C20H10); lithium doped; nonlinear optical properties; first hyperpolarizability; DFT
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Funding
- National Natural Science Foundation of China [21063009]
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The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Li (n) -C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (beta (0)) is computed to be 15314 au, which is dramatically larger than the beta (0) value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.
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