A Quantum Chemistry Study on Surface Photovoltage and Gas Sensitive Properties of TCNQ

Abstract

Abstract: It is found that in the visible-ultraviolet region TCNQ has two kinds of SPYpeaks. When CO was adsorpted at the center of benzene ring in the TCNQ, p₁peak disappeares and p₂slightly decreases because the transition of π→π has been impeded. When O₂or NO₂was adsorbed at nitrogen atom of terminate group in TCNQ, p₂peak decreases or disappeares because the transition for lone pair of nitrogen atom was impeded. The calculation results of quantum chemistry indicate that p₁and p₂peak are associated with two kinds of different transitions.

Key words: 7,8,8-Tetracyanoquinodimethare (TCNQ), SPV, CNDO

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Guo Chun-xiao, Wang De-jun, Jiang Lei . A Quantum Chemistry Study on Surface Photovoltage and Gas Sensitive Properties of TCNQ[J]. Chem. J. Chinese Universities, 1991, 12(8): 1110.

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A Quantum Chemistry Study on Surface Photovoltage and Gas Sensitive Properties of TCNQ

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