Light driven reactions of single physisorbed azobenzenes Supplementary information
نویسندگان
چکیده
The configuration of the gas phase molecule is obtained by density functional theory (DFT) geometry optimization using the generalized gradient approximation (GGA) functional as implemented in the Amsterdam Density Functional (ADF) software [1]. Obtained structures are adapted for adsorption on the surface as explained below. For this purpose we use the semi-empirical Parameterized Model number 3 (PM3) method. The electrostatic potential maps are built upon Zerner’s Intermediate Neglect of Differential Overlap (ZINDO) ground state calculations as implemented in ArgusLab software [2].
منابع مشابه
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Mixed crystals composed of 1,2-bis(2-methyl-5-(p-methoxyphenyl)-3-thienyl)perfluorocyclopentene (1a) and 1,2-bis(5-methyl-2-(p-methoxyphenyl)-4-thiazolyl)perfluorocyclopentene (2a) were prepared, and their photochromic as well as light-driven bending performance was studied to reveal how shape changes of individual molecules cause the bending response. 1a and 2a molecules, having similar geomet...
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