期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1190, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.comptc.2020.112997
关键词
Organic photovoltaics; P3HT; PCBM; Silver; Force field; Adsorption; Molecular dynamics
资金
- EU FP7 project SMARTONICS [310229]
The structural and energetic properties of poly(3-hexyl-thiophene) (P3HT) and 6,6-phenyl C61 butyric acid methyl ester (PCBM) monolayers and multilayers on the Ag(1 1 1) surface are investigated using classical force fields and molecular dynamics simulations. The results demonstrate that P3HT has a stronger interaction with the substrate, while PCBM exhibits larger monolayer formation energy due to stronger intermolecular interactions. In addition, PCBM prefers a tail-up conformation by orienting the phenyl and butyric acid methyl ester groups away from the surface, thus favoring a denser packing, while relaxation of intermolecular order in P3HT is found to initiate above 450 K. For the simulations a new parameterization of the General Amber Force Field involving dihedral angles and interactions with the Ag(1 1 1) substrate was developed. The new parameters were validated successfully against available crystal structures and ab initio data.
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