Molecular dynamics simulations of pentacene thin films: The effect of surface on polymorph selection
Molecular dynamics simulations of pentacene thin films: The effect of surface on polymorph selection
复制标题
并五苯薄膜的分子动力学模拟：表面对多晶型选择的影响
DOI：
10.1039/c0jm01577f
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发表时间：
2010
影响因子：
--
通讯作者：
M. Ando
中科院分区：
文献类型：
--
作者：
M. Yoneya;M. Kawasaki;M. Ando
用一个简单的模型表面对多层并五苯薄膜进行了分子动力学模拟。比较了两种并五苯晶型：低温(LT)和高温(HT)，考察了它们在底物和自由表面条件下的稳定性。结果发现，LT多晶型由于底物和自由表面效应的存在而变得不稳定，这在我们的模拟过程中改变了HT多晶型。通过这些表面效应抑制分子沿长分子轴的波动被认为是这种不稳定的来源。
Molecular dynamics simulations were performed for multi-layer pentacene thin films using a simple model surface. Two pentacene polymorphs, low-temperature (LT) and high-temperature (HT), were compared by examining their stability on a substrate and under free surface conditions. It was found that the LT polymorph was destabilised by the presence of substrate and free surface effects, which transformed the HT-polymorph over the course of our simulations. Suppression of the molecular fluctuations along the long molecular axis by these surface effects was suggested as the source of this destabilisation.
影响因子：
2.9
作者：
Wang, Junmei;Wang, Wei;Case, David A.
通讯作者：
Case, David A.