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硅（001）表面的寡硅烷自组装单分子层：分子动力学模拟。

Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations.

机构信息

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.

出版信息

J Mol Model. 2011 Apr;17(4):721-6. doi: 10.1007/s00894-010-0774-9. Epub 2010 Jun 10.

DOI:10.1007/s00894-010-0774-9
PMID:20535622
Abstract

Atomistic molecular dynamics simulations have been used to investigate the adsorption of permethyldecasilane (MS10) on the silicon (001) surface. The condition under which the self-assembled monolayer forms is examined. The properties of the well-ordered structures, including the packing patterns, the equilibrium distances between two neighboring chains, and the tilt angles, are calculated to characterize the structure of the self-assembled monolayer. The results are comparable with those obtained experimentally.

摘要

采用原子分子动力学模拟方法研究了倍半硅氧烷（MS10）在硅（001）表面上的吸附。考察了自组装单分子层形成的条件。计算了有序结构的性质，包括堆积模式、相邻链之间的平衡距离和倾斜角度，以表征自组装单分子层的结构。结果与实验结果相比较。

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本文引用的文献

1
Oligosilane chain-length dependence of electron transfer of zinc porphyrin-oligosilane-fullerene molecules.锌卟啉-低聚硅烷-富勒烯分子电子转移的低聚硅烷链长依赖性
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all-anti-octasilane: conformation control of silicon chains using the bicyclic trisilane as a building block.
全反式八硅烷：以双环三硅烷为结构单元对硅链进行构象控制。
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Novel double-cored oligosilane dendrimers--conformational dependence of the UV absorption spectra.新型双芯低聚硅烷树枝状大分子——紫外吸收光谱的构象依赖性
Chem Commun (Camb). 2006 Feb 21(7):720-2. doi: 10.1039/b515562b. Epub 2006 Jan 4.
5
Sigmasigma* transition in anti,cisoid alternating oligosilanes: clear-cut evidence for suppression of conjugation effect by a cisoid turn.反式、顺式交替低聚硅烷中的西格玛西格玛*跃迁：顺式转折抑制共轭效应的确凿证据。
J Am Chem Soc. 2003 Jun 25;125(25):7486-7. doi: 10.1021/ja034500e.
6
Conformation Control of Oligosilanes Based on Configurationally Constrained Bicyclic Disilane Units Financial support by a Grant-in-Aid from the Ministry of Education, Science, Sports, and Culture of Japan (09239103) is gratefully acknowledged. We thank Prof. R. West and Prof. J. Michl for their helpful discussions to this work.基于构型受限双环二硅烷单元的低聚硅烷的构象控制 感谢日本文部科学省科研资助金（编号09239103）的资金支持。我们感谢R. West教授和J. Michl教授对本工作给予的有益讨论。
Angew Chem Int Ed Engl. 2000 Sep 15;39(18):3287-3290.
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Photocarrier generation and transport in sigma -bonded polysilanes.
Phys Rev B Condens Matter. 1987 Feb 15;35(6):2818-2822. doi: 10.1103/physrevb.35.2818.