The Adsorption Behavior of Lithium Cationon Polyacene and Its Influenceon Conductive Property

Abstract

Abstract: The adsorption beliavior of lithium cation (Li⁺) on the surface of polyacenesemiconductor (PAS) molecule was investigated using quantum chemistry MNDO and CNDO/2 methods.There are two stable adsorption sites of Li⁺ over C=C bond and benzene ring center of PAS.In the second site, adsorption energy is larg-er.Lithium adsorbed at other sites can easily migrate towards the two sites.Thecalculation of EHMO-CO energy band structures indicated that after lithium wasadsorbed at other different sites on the surface of PAS, the energy gap of the sys-tem had a little increase in most cases, but when Li⁺ was adsorbed at the hole site ,the energy gap had a little decrease, which is in favor of furtlier improvement ofconductive property.As an electrode material, the hole site may be the best site of Li⁺ being adsorbed and desorbed.

Key words: Polyacene, Lithium cation, Adsorption

SU Zhong-min, WANG Rong-shun, JIANG Xiao-dong, SHI Zhong-liang, XIE De-min. The Adsorption Behavior of Lithium Cationon Polyacene and Its Influenceon Conductive Property[J]. Chemical Research in Chinese Universities, 1994, 10(3): 244-249.

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The Adsorption Behavior of Lithium Cationon Polyacene and Its Influenceon Conductive Property

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