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- W2065873313 abstract "Because photochromes act as light-induced molecular switches, there is considerable interest in exporting their molecular functionality in the solid state in order to develop photoresponsive materials. In that context, we have carried out a DFT investigation of a series of photochromic derivatives of trans/cis-azobenzene and open/closed-diarylethene adsorbed onto rutile (110) and anatase (101) slabs. By varying the auxochromes and the photochromic state, we examine the trends in the surface–adsorbate interplay in terms of the electronic structure, adsorption geometries, and Bader charge transfer. Using principal components analysis, we demonstrate how the dipole moment of the isolated photochrome in the direction of the anchoring group is the most important predictor of the electronic structure of the adsorbed system. A key point of this paper is to show how the energy levels of the isolated photochrome and bare slab change as a result of adsorption and how first-principles modeling helps to rationalize and predict these trends." @default.
- W2065873313 created "2016-06-24" @default.
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- W2065873313 date "2015-02-06" @default.
- W2065873313 modified "2023-10-05" @default.
- W2065873313 title "Interplay between TiO<sub>2</sub> Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes" @default.
- W2065873313 cites W1969201656 @default.
- W2065873313 cites W1970096300 @default.
- W2065873313 cites W1970512969 @default.
- W2065873313 cites W1971306847 @default.
- W2065873313 cites W1972394962 @default.
- W2065873313 cites W1975804123 @default.
- W2065873313 cites W1977909160 @default.
- W2065873313 cites W1978997131 @default.
- W2065873313 cites W1979544533 @default.
- W2065873313 cites W1983848751 @default.
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- W2065873313 cites W1986252415 @default.
- W2065873313 cites W1986636527 @default.
- W2065873313 cites W1986883628 @default.
- W2065873313 cites W1988233003 @default.
- W2065873313 cites W1988962416 @default.
- W2065873313 cites W1989741811 @default.
- W2065873313 cites W1991112486 @default.
- W2065873313 cites W1992704961 @default.
- W2065873313 cites W1993925759 @default.
- W2065873313 cites W1994559890 @default.
- W2065873313 cites W1995152255 @default.
- W2065873313 cites W1995799160 @default.
- W2065873313 cites W1998393307 @default.
- W2065873313 cites W2000126135 @default.
- W2065873313 cites W2007395042 @default.
- W2065873313 cites W2008721114 @default.
- W2065873313 cites W2014738150 @default.
- W2065873313 cites W2019151233 @default.
- W2065873313 cites W2025331033 @default.
- W2065873313 cites W2028205433 @default.
- W2065873313 cites W2031006123 @default.
- W2065873313 cites W2031737399 @default.
- W2065873313 cites W2037010106 @default.
- W2065873313 cites W2037187500 @default.
- W2065873313 cites W2037449376 @default.
- W2065873313 cites W2040586860 @default.
- W2065873313 cites W2041093116 @default.
- W2065873313 cites W2042490355 @default.
- W2065873313 cites W2043779991 @default.
- W2065873313 cites W2044591029 @default.
- W2065873313 cites W2047958013 @default.
- W2065873313 cites W2049556492 @default.
- W2065873313 cites W2050794647 @default.
- W2065873313 cites W2050924003 @default.
- W2065873313 cites W2059853397 @default.
- W2065873313 cites W2060943947 @default.
- W2065873313 cites W2076247922 @default.
- W2065873313 cites W2076812328 @default.
- W2065873313 cites W2084536739 @default.
- W2065873313 cites W2086079316 @default.
- W2065873313 cites W2087963263 @default.
- W2065873313 cites W2090329067 @default.
- W2065873313 cites W2090450282 @default.
- W2065873313 cites W2090698783 @default.
- W2065873313 cites W2093731314 @default.
- W2065873313 cites W2094855548 @default.
- W2065873313 cites W2103753962 @default.
- W2065873313 cites W2112969083 @default.
- W2065873313 cites W2116327492 @default.
- W2065873313 cites W2117894566 @default.
- W2065873313 cites W2119955076 @default.
- W2065873313 cites W2146257663 @default.
- W2065873313 cites W2147328688 @default.
- W2065873313 cites W2158712248 @default.
- W2065873313 cites W2160131643 @default.
- W2065873313 cites W2163602584 @default.
- W2065873313 cites W2312468901 @default.
- W2065873313 cites W2313105746 @default.
- W2065873313 cites W2313299677 @default.
- W2065873313 cites W2314860728 @default.
- W2065873313 cites W2316324786 @default.
- W2065873313 cites W2319774976 @default.
- W2065873313 cites W2325168259 @default.
- W2065873313 cites W2329385741 @default.
- W2065873313 cites W2330282654 @default.
- W2065873313 cites W2333645848 @default.
- W2065873313 cites W2335635012 @default.
- W2065873313 cites W2996064907 @default.
- W2065873313 cites W2999844164 @default.
- W2065873313 cites W3022886911 @default.
- W2065873313 cites W93018010 @default.
- W2065873313 cites W2052481464 @default.
- W2065873313 doi "https://doi.org/10.1021/jp510535p" @default.
- W2065873313 hasPublicationYear "2015" @default.
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