期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 7, 页码 2233-2239出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200072e
关键词
-
资金
- Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT) [20350002, 20038012]
- Grants-in-Aid for Scientific Research [23750007, 20350002, 20038012] Funding Source: KAKEN
The photoinduced phase transition (PIPT) mechanism of tetrathiafulvalene-p-chloranil (TTF-CA) molecular crystal was theoretically investigated using the long-range corrected time-dependent density functional theory (LC-TDDFT) combined with a local response dispersion (LRD) method, which enables us to quantitatively reproduce charge transfer (CT) excitations of van der Waals clusters. By calculating the excitation spectrum and potential energy surface, we found that the PIPT of TTF-CA crystal may proceed through the angle change of the molecular planes. We also found that the CT excitation of one TTF-CA pair helps other neighboring TTF-CA pairs to become excited. Consequently, we theoretically proposed the initial structural change in the neutral-to-ionic PIPT of TTF-CA crystal, which is consistent with experiments.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据