Terranova, U;
Bowler, DR;
(2013)
Delta Self-Consistent Field Method for Natural Anthocyanidin Dyes.
Journal of Chemical Theory and Computation
, 9
(7)
pp. 3181-3188.
10.1021/ct400356k.
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Abstract
We present an application of the ∆ self-consistent field (∆SCF) method, which we have implemented and tested in the DFT code CONQUEST, on the study of excited states of natural anthocyanidin dyes. We show that ∆SCF allows relaxation of the atomic structure for systems in excited states by following gradients on the excited Born-Oppenheimer surface. We compare the vertical excitation energies of some anthocyanidins in gasphase to results from time-dependent density functional theory (TDDFT) and experiments. To reproduce a typical dye-sensitised solar cell interface, we adsorb cyanidin on TiO2 anatase (101), focussing on the shift of the lowest excitation energy due to the adsorption. We have found that important modifications occur in the excited state geometry of the adsorbed cyanidin.
| Type: | Article |
|---|---|
| Title: | Delta Self-Consistent Field Method for Natural Anthocyanidin Dyes |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/ct400356k |
| Publisher version: | http://dx.doi.org/10.1021/ct400356k |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1405272 |
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