【摘 要】
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We presented the charge mobility characteristics of a series of halogen(F,Cl,Br)and methyl 10-substituted 9-anthracenece carboxylic acid molecules using density functional theory(DFT).In order to unde
【机 构】
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南京理工大学化学系,南京 210094
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We presented the charge mobility characteristics of a series of halogen(F,Cl,Br)and methyl 10-substituted 9-anthracenece carboxylic acid molecules using density functional theory(DFT).In order to understand the influence of substituent at the 10-position of the 9-anthracene carboxylic acid molecule,we have investigated the structural and electronic properties of five molecules(ANT-COOH,ANT-COOH-Me,ANT-COOH-Br,ANT-COOH-Cl and ANT-COOH-F)at different level of theories(B3LYP,CAM-B3LYP,wB97XD and LC-wPBE)and compared their results with the parent compound of anthracene.The calculated results show that the energy gaps of the molecules are slightly lower than anthracene and decreasing in the order of ANT > ANT-COOH > ANT-COOH-F > ANT-COOH-Me > ANT-COOH-Br~ANT-COOH-Cl.Whereas,the large transfer integral and small reorganization energy for hole transport also suggest that they have relatively large hole mobilities.
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