Charge-Transfer-Induced Isomerization of DCNQI on Cu(100)

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• 作者：Christian Urban ; Yang Wang ; Jonathan Rodr铆guez-Fern谩ndez ; M. 脕ngeles Herranz ; Manuel Alcam铆 ; Nazario Mart铆n ; Fernando Mart铆n ; Jos茅 M. Gallego ; Roberto Otero ; Rodolfo Miranda
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 26, 2014
• 年：2014
• 卷：118
• 期：47
• 页码：27388-27392
• 全文大小：349K
• ISSN：1932-7455

文摘

This article reports on the temperature-controlled irreversible transition between the two isomeric forms of the strong electron acceptor dicyano-p-quinonediimine (DCNQI) on the Cu(100) surface. A combination of experiment (time-resolved, variable-temperature scanning tunneling microscopy, STM) and theory (density functional theory, DFT) shows that the isomerization barrier is lower than in the gas phase or solution due to the fact that charge transfer from the substrate modifies the bond configuration of the molecule, aromatizing the quinoid ring of DCNQI and enabling a more free rotation of the cyano groups with respect to the molecular axis.