Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (3): 539-547.doi: 10.3866/PKU.WHXB201611252

• ARTICLE • Previous Articles     Next Articles

Simulation Studies of the Self-Assembly of Halogen-Bonded Sierpiński Triangle Fractals

Zhen ZHANG1,Wen-Jun XIE1,2,Yi Isaac YANG1,Geng SUN1,Yi-Qin GAO1,2,*()   

  1. 1 Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Beijing National Laboratory of Molecular Sciences, Peking University, Beijing 100871, P. R. China
    2 Biodynamic Optical Center, Peking University, Beijing 100871, P. R. China
  • Received:2016-09-07 Published:2017-03-07
  • Contact: Yi-Qin GAO
  • Supported by:
    the National Natural Science Foundation of China(91427304);the National Natural Science Foundation of China(21573006);the National Natural Science Foundation of China(U1430237);the National Natural Science Foundation of China(21233002);the National Natural Science Foundation of China(21125311);National Key Basic Research Program of China (973)(2012CB917304)


In this study, a coarse-grained lattice Monte Carlo model was used to investigate the formation of Sierpiński triangle (ST) fractals through self-assembly on a triangular lattice surface. In the simulations, both symmetric and asymmetric molecular building blocks can spontaneously form ST fractal patterns, although the mixture of enantiomers of asymmetric molecule is more difficult to self-organize into ST of a high order owing to the presence of a large variety of competing three-membered nodes. The formation of ST fractals is favored at low surface coverage and is sensitive to temperature. Furthermore, to test whether the assembly pathway and outcome could be controlled by molecular design, we guided the self-assembly process forming ST fractal into the otherwise disfavored self-assembled structures using templates different from the assembling molecules. The templates are designed to act as"catassemblers"that initiate the self-assembling but are excluded from the final assembled structure.

Key words: Self-assembly, Monte carlo simulation, Fractal, Sierpiń, ski triangle, Catassembly


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