二苯硫分子自组装单层膜的原子结构
Atomic Structure of Self-Assembled BPT Molecular Monolayer

作者: 舒淼 , 吴太权 * , 周洋 , 陈冰 , 林津伊 :;

关键词: 二苯硫分子单层膜自组装CASTEP第一性原理BPT Molecule Monolayer Self-Assemble CASTEP First-Principle Theory

摘要:

利用第一性原理研究了二苯硫单分子、一维分子链和分子单层膜的原子结构。CASTEP计算显示二苯硫单分子中两个苯环面的夹角为40度。二苯硫一维分子链由一系列略倾斜的二苯硫分子平行组成,其分子间距为0.37 nm;许多分子链平行错位组成二苯硫分子单层膜,分子链间距为0.66 nm。二苯硫分子单层膜的能量比单分子的能量低了0.146 eV,这说明分子单层膜的结构稳定,这是一个分子自组装过程。

Abstract: The first-principle technique has been employed to determine the atom structure of 1,1’-biphenyl-4-thiol (BPT), the molecular chain and the monolayer. CASTEP calculation shows the angle between two benzene planes is 40˚. The molecular chain of BPT consists of many parallel and tipsy molecules, and the distance between the neighbor mo- lecules is 0.37 nm. The monolayer of BPT is composed of many parallel and dislocated molecular chains, and the distance between the neighbor molecular chains is 0.66 nm. The energy interval between the monolayer and the single BPT molecule is 0.146 eV, it means the structure of the monolayer is stable. It is a self-assemble system.

文章引用: 舒淼 , 吴太权 , 周洋 , 陈冰 , 林津伊 (2012) 二苯硫分子自组装单层膜的原子结构。 应用物理, 2, 14-19. doi: 10.12677/app.2012.21003

参考文献

[1] C. J. Miller, M. Majda. Microporous aluminum oxide films at electrodes. 3. Lateral electron transport in self-assembled mono- layers of N-methyl-N'-octadecyl-4,4'-bipyridinium chloride. Journal of American Chemistry Society, 1986, 108(11): 3118-3120.

[2] R. Madueno, M. T. Raisanen, C. Silien and M. Buck. Function- alizing hydrogen-bonded surface networks with self-assembled monolayers. Nature, 2008, 454(7204): 618-621.

[3] K. Bierbaum, M. Kinzler, Ch. Woell, M. Grunze, G. Haehner, S. Heid and F. Effenberger. A near edge x-ray absorption fine struc- ture spectroscopy and x-ray photoelectron spectroscopy study of the film properties of self-assembled monolayers of organosi- lanes on oxidized Si(100). Langmuir, 1995, 11(2): 512-518.

[4] S. Frey, V. Stadler, K. Heister, W. E. M. Zharnikov and M. Grunze. Structure of thioaromatic self-assembled monolayers on gold and silver. Langmuir, 2001, 17(8): 2408-2415.

[5] V. Arima, E. Fabiano, R. I. R. Blyth, F. D. Sala, F. Matino, J. Thompson, R. Cingolani and R. Rinaldi. Self-assembled mono- layers of cobalt(II)-(4-tert-butylphenyl)-porphyrins: The influence of the electronic dipole on scanning tunneling microscopy ima- ges. Journal of American Chemistry Society, 2004, 126(51): 16951- 16958.

[6] P. Cyganik, M. Buck, T. Strunskus, A. Shaporenko, J. D. E. T. Wilton-Ely, M. Zharnikov and C. Wöll. Competition as a design concept: Polymorphism in self-assembled monolayers of biphenyl- based thiols. Journal of American Chemistry Society, 2006, 128 (421): 13868-13878.

[7] L. Hallmann, A. Bashir, T. Strunskus, R. Adelung, V. Staemmler, Ch. Woll and F. Tuczek. Surface-transfer doping of organic semi- conductors using functionalized self-assembled monolayers. Lang- muir, 2008, 24(11): 5726-5733.

[8] C. Shen, M. Haryono, A. Grohmann, M. Buck, T. Weidner, N. ballav and M. Zharnikov. Crystallographic and electronic struc- ture of self-assembled DIP monolayers on Au(111) substrates. Langmuir, 2008, 24(22): 12883-12891.

[9] S. Watcharinyanon, E. Moons and L. S. O. Johansson. Mixed self-assembled monolayers of ferrocene-terminated and unsubstitu- ted alkanethiols on gold: Surface structure and work function. The Journal of Physical Chemistry C, 2009, 113(5): 1972-1979.

[10] S. Frey, V. Stadler, K. Heister, W. Eck, M. Zharnikov, M. Grunze, B. Zeysing and A. Terfort. Structure of thioaromatic self-assembled monolayers on gold and silver. Langmur, 2001, 17(8): 2408-2415.

[11] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark and M. C. Payne. First-principles simulation: Ideas, illustrations and the CASTEP code. Journal of Physics: Condensed Matter, 2002, 14(11): 2717-2744.

[12] Z. H. Guo, X. H. Yan and Y. Xiao. Dissociation of methane on the surface of charged defective carbon nanotubes. Physics Letters A, 2010, 374(13-14): 1534-1538.

[13] A. J. Florence, J. Bardin, B. Johnston, N. Shankland, T. A. N. Griffin and K. Shankland. Structure determination from powder data: Mogul and CASTEP. Zeitschrift fur Kristallographie, 2009, 30: 215-220.

[14] T. Q. Wu, P. Zhu, H. L. Luo and X. Y. Wang. The characteristics of self-assemble N2O monolayer. Physics Letters A, 2010, 374 (34): 3460-3463.

[15] T. Q. Wu, P. Zhu, X. Y. Wang and H. L. Luo. The structure of self-assemble N2O multilayer. Physica B, 2011, 406(20): 3773- 3776.

分享
Top