Adsorption behavior of ClO~4^- on the surface of the polyacene molecule and its electronic properties

Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (11): 1066-1069. Previous Articles Next Articles

Original Articles

ClO~4^-在聚并苯分子表面的吸附行为及其电子性质

王荣顺;苏忠民;傅玉洁;张景萍;陈晓兵

东北师范大学化学系;东北师范大学测试中心

发布日期:1993-11-15

Adsorption behavior of ClO~4^- on the surface of the polyacene molecule and its electronic properties

WANG RONGSHUN;SU ZHONGMIN;FU YUJIE;ZHANG JINGPING;CHEN XIAOBING

Published:1993-11-15

Abstract

The adsorption behavior and electronic properties of ClO4- in polyacene are studied by using quantum chem. CNDO/2 method. Stable adsorption sites of ClO4- are found over the midpoint of chem bonds C:C and C-C of polyacene mol., and in the former site larger adsorption energy is given rise to. ClO4- is also easy to migrate towards C:C and C-C when it is adsorbed on the other sites. It is demonstrated by the comparison of energy band structures that the doped system has stronger conductivity if ClO4- is adsorbed at the hole site and bridge site of C:C, or the site forming H bond.

Key words: PERCHLORIC ACID, CNDO APPROXIMATION, BAND STRUCTURES, SURFACES ADSORPTION

CLC Number:

O647
O641

Cite this article

WANG RONGSHUN;SU ZHONGMIN;FU YUJIE;ZHANG JINGPING;CHEN XIAOBING. Adsorption behavior of ClO~4^- on the surface of the polyacene molecule and its electronic properties[J]. Acta Chimica Sinica, 1993, 51(11): 1066-1069.

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ClO~4^-在聚并苯分子表面的吸附行为及其电子性质

Adsorption behavior of ClO~4^- on the surface of the polyacene molecule and its electronic properties

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