Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes

被引：16
作者：
Terranova, U. [1 ]
Bowler, D. R.
机构：
[1] UCL, Dept Phys & Astron, London WC1E 6BT, England
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2013年 / 9卷 / 07期
基金：
英国工程与自然科学研究理事会;
关键词：
DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; EXCITED-STATES; AB-INITIO; RECENT PROGRESS; ABSORPTION; EFFICIENT; CATECHOL; SPECTRA; PHOTOSENSITIZERS;
D O I：
10.1021/ct400356k
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present an application of the Delta self-consistent field (Delta 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 Delta 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 gas phase to results from time-dependent density functional theory (TDDFT) and experiments. To reproduce a typical dye-sensitized solar cell interface, we adsorb cyanidin on TiO2 anatase (101), focusing 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.
引用
收藏
页码：3181 / 3188
页数：8
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