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题名: Molecular Dynamics Simulation of a Chiral Self-Assembled Structure of a BIC and HA System on a HOPG Surface Driven by Hydrogen Bonds
作者: Wang Yun-He1; Qin Yuan1; Yao Man1; Wang Xu-Dong1; Li Shu-Ying2; Wang Dong2; Chen Ting2
关键词: Chiral ; Self-assembly ; Molecular dynamics ; Hydrogen bond
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2016-09-15
卷: 32, 期:9, 页:2255-2263
收录类别: SCI
英文摘要: 5-(Benzyloxy)-isophthalic acid (BIC) derivatives and heptanol (HA) molecules adsorb on a highly oriented pyrolytic graphite (HOPG) surface. The surface forms a 2D network structure through weak hydrogen bond interactions. We used molecular dynamics to simulate this adsorption process and perform quantitative analysis of the characteristic parameters, such as the structure geometry, amount of energy, and the number, length and angle of the hydrogen bonds. We compared these results with the experimental result and performed correlational research on the forming tendency and stability between the hydrogen bonds and the chiral self assembled structure.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35336
Appears in Collections:分子纳米结构与纳米技术实验室_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Liaoning Provin, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China
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