ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2017,Vol.33>> Issue(3)>> 539-547     doi: 10.3866/PKU.WHXB201611252         中文摘要
Simulation Studies of the Self-Assembly of Halogen-Bonded Sierpiński Triangle Fractals
ZHANG Zhen1, XIE Wen-Jun1,2, YANG Yi Isaac1, SUN Geng1, GAO Yi-Qin1,2
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
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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.

Keywords: Self-assembly   Monte carlo simulation   Fractal   Sierpiń   ski triangle   Catassembly  
Received: 2016-09-07 Accepted: 2016-11-25 Publication Date (Web): 2016-11-25
Corresponding Authors: GAO Yi-Qin Email:

Fund: The project was supported by the National Natural Science Foundation of China (91427304,21573006,U1430237,21233002,21125311) and National Key Basic Research Program of China (973)(2012CB917304)

Cite this article: ZHANG Zhen, XIE Wen-Jun, YANG Yi Isaac, SUN Geng, GAO Yi-Qin. Simulation Studies of the Self-Assembly of Halogen-Bonded Sierpiński Triangle Fractals[J]. Acta Phys. -Chim. Sin., 2017,33 (3): 539-547.    doi: 10.3866/PKU.WHXB201611252

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67. JIANG Jin-Qiang; FENG Yan; WANG Hong-Mei; LIU Xiao-Ya; ZHANG Sheng-Wen; CHEN Ming-Qing.Synthesis and Micellization of Photosensitive Amphiphilic Comblike SMA Polymer[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2089-2095
68. ZHANG Li-Jun; ZHANG Zhao; ZHANG Jian-Qing.Corrosion Behavior of Anodized AZ91D Magnesium Alloy in NaCl Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1831-1838
69. XU Di; GAO Ai-Mei; DENG Wen-Li.Self-Assembly and Photocatalytic Properties of Clustered and Flowerlike CdS Nanostructures[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1219-1224
70. PAN Hai-Bo; WANG Fang; HUANG Jin-Ling; CHEN Nai-Sheng.Binding Characteristics of CoPc/SnO2 by In-situ Process and Photocatalytic Activity under Visible Light Irradiation[J]. Acta Phys. -Chim. Sin., 2008,24(06): 992-996
71. QIAN Li-Ping; DENG Wen-Li.Adsorption Characteristics of Self-assembled 1-Octadecanol Layer on HOPG[J]. Acta Phys. -Chim. Sin., 2008,24(03): 443-447
72. XU Qun-Jie; WAN Zong-Yue; YIN Ren-He; ZHU Lu-Jun; CAO Wei-Min; ZHOU Guo-Ding; LIN Chang-Jian.Inhibition Action of the Self-Assembled Monolayers of 3-Amino-1,2,4-triazole on Brass[J]. Acta Phys. -Chim. Sin., 2008,24(01): 115-120
73. SU Zhao-Hui; CHEN Qi-Yuan; LI Jie; LIU Shi-Jun.Preparation and Characterization of Mesoporous Silicon Dioxide Doped with Tungsten[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1760-1764
74. ZHOU Xue-Feng; LI Wei; ZHANG Yan; YANG Zhu-Hong; FENG Xin; LU Xiao-Hua.Hole Oxidation on TiO2 Films in Aqueous Solutions Studied by Using OTS SAMs as a Probe[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1113-1116
75. YUAN Yong-Zhi; XIONG Hai-Ling; LI Hang; ZHU Hua-Ling; JIANG Xian-Jun.Effect of Gravity and Electrolyte Concentration on the Fractal Structure of Colloidal Aggregates[J]. Acta Phys. -Chim. Sin., 2007,23(05): 688-694
76. SUN Wei; YANG Mao-Xia; ZHONG Jiang-Hua; JIAO Kui.Electrochemical Behaviors of Brilliant Cresyl Blue on DNA Modified Gold Electrode[J]. Acta Phys. -Chim. Sin., 2007,23(04): 499-502
77. GAO Li-Ning;LU Feng-Ting;HU Jing; FANG; Yu.Progress in the Studies of Fluorescent Film Sensors[J]. Acta Phys. -Chim. Sin., 2007,23(02): 274-284
78. YANG Zhao-Hui;ZHANG Mao-Feng;CAO Wei-Xiao.Self-assembly Films of Poly(4-diazosulfonate Styrene-co-4-vinylpyridine) with Polyaniline and Their Photoelectric Conversion Properties[J]. Acta Phys. -Chim. Sin., 2007,23(01): 1-5
79. YU Zhi- Hui;TIAN Mi;JIAO Qing-Ying;XIA Ding- Guo.Self-assembling Nanobimetallic Particles of Au-Pt on Glassy Carbon Electrode[J]. Acta Phys. -Chim. Sin., 2006,22(08): 1015-1020
80. DIAO Yu-Xia;ROHDE Dirk;WAN Li-Jun.Ordered Self-assembled Monolayers of β-dicarbonyl Derivatives Studied by STM[J]. Acta Phys. -Chim. Sin., 2006,22(06): 691-695
81. ZHU Jian-Hua; SHI Jin-Xia; LI Heng; HE Ping-Sheng.Self-assembling of Microsphere through Template[J]. Acta Phys. -Chim. Sin., 2006,22(03): 350-354
82. GAN Zhi-ping; GUAN Jian-guo.Chemical Self-assembly Route to Fabricate Hollow Barium Ferrite Submicrospheres[J]. Acta Phys. -Chim. Sin., 2006,22(02): 189-192
83. SHI Jian-zhen; FANG Jing-huai; MU Ren-wang; LI Ya-li.Preparation of Au Core-Ag Shell Nanoparticles Film and Its SERS Activity Study[J]. Acta Phys. -Chim. Sin., 2006,22(02): 135-140
84. ZHAO Jian-wei; KAN Rong-rong; ZHANG Yan; CHEN Hong-yuan.Applications of Scanning Probe Microscopy in Nanolithography on Alkanethiol Self-assembled Monolayers[J]. Acta Phys. -Chim. Sin., 2006,22(01): 124-130
85. DENG Xiang-Hui;KAN Xian-Wen;YU Yan;ZHANG Wen-Zhi;LIU Hong-Ying;FANG Bin.Electrochemical and Catalytic Properties of Ferrocene/L-cysteine Modified Electrode[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1399-1402
86. ZHOU Xiao-shun; XU Xiaomi; ZHONG Hui-ping; LONG La-sheng; HUANG Rong-bin; XIE Zhao-xiong; ZHENG Lan-sun; MAO Bing-wei.Adsorption of Metal-Organic Complex Molecule on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2005,21(09): 949-951
87. AN Shi-yan; XU Shan-dong; ZENG Qing-dao; TAN Zhong-yin; WANG Chen; WAN Li-jun; BAI Chun-li.The Self-assembly Structure of Pyrazine Derivative on Highly Oriented Pyrolytic Graphite[J]. Acta Phys. -Chim. Sin., 2005,21(08): 925-928
88. MA Hui-ru; GUAN Jian-guo; LU Guo-jun; YUAN Run-zhang.The Preparation and Characterization of PAn-PEG-PAn Rod-coil Triblock Copolymers[J]. Acta Phys. -Chim. Sin., 2005,21(06): 627-631
89. CAO Jie-Ming; CHANG Xin; ZHENG Ming-Bo; HUANG Hai-Bin; JI Hong-Mei; LIU Jin-Song; KE Xing-Fei.Three-dimensional Silica Opals Templating for Synthesis of ZnS Photonic Crystals via Solvothermal Approach[J]. Acta Phys. -Chim. Sin., 2005,21(05): 560-564
90. DIAO Peng; MEI Gang; HOU Qun-Chao; YU Feng; XIANG Min; ZHANG Qi.Electrochemical Properties of Thiol Monolayers Prepared by Constant-Potential Assembly[J]. Acta Phys. -Chim. Sin., 2005,21(03): 291-295
91. Le Yuan; Chen Jian-Feng; Wang Wen-Chuan.Determination of Pore Size Distribution of Silica Hollow Microspheres by Experiment and Simulation[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1303-1307
92. Chen Zhi-Chun;Xu Shan-Hao;Lin Han-Feng;Yang Shao-Ming;Lin Xian-Fu.Glucose Oxidase Modified Electrode Fabricated by Layer-by-layer Molecular Deposition[J]. Acta Phys. -Chim. Sin., 2004,20(10): 1267-1270
93. Li Di;Li Jing-Hong.Electrochemistry of Monolayer Protected Nanoclusters[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 982-988
94. Wang Chen;Fan Xiao-Lin;Liu Yu-Hong;Wan Li-Jun;Bai Chun-Li.Recent Progress of Electrical Conductivity of Single Molecule[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 1003-1009
95. Fu Chong-Gang;Su Chang-Hua;Shan Rui-Feng.Electrochemical Properties of L-cysteine Self-assembled Membrane Modified Gold Electrode[J]. Acta Phys. -Chim. Sin., 2004,20(02): 207-210
96. Li Yang-Mei;Jiang Xiu-Ming;Chen Zhi-Chun;Fu Shui-Yu;Lin Xian-Fu.Construction of Ordered Films of Horseradish Peroxidase through Lectin-glycogenReaction and Its Application in Enzyme Electrode[J]. Acta Phys. -Chim. Sin., 2004,20(02): 216-220
97. Li Yang-Mei;Chen Zhi-Chun;Lü De-Shui;Lin Xian-Fu.Topography and Electro-catalysis Property of Horseradish Peroxidase Assembly Active Films[J]. Acta Phys. -Chim. Sin., 2003,19(05): 474-477
98. Cao Lin-You;Diao Peng;Liu Zhong-Fan.Preparation of Au (core)-Cu (shell) Nanoparticles Assembly by Electrodeposition[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1062-1067
99. Wang Ning;Ding Ke-Qiang;Tong Ru-Ting;Shao Hui-Bo.The Electrochemical Behavior of Self-assembled Monolayers of Schiff Base[J]. Acta Phys. -Chim. Sin., 2002,18(09): 846-849
100. Zhu Xiao-Yang.Organic Monolayers on Silicon:Microprinting, Micromachines, and Microarrrays[J]. Acta Phys. -Chim. Sin., 2002,18(09): 855-864
101. Ding Ke-Qiang;He Xiao-Ling;Wang Qing-Fei;Jiang Dian-Lu;Bai Juan;Tong Ru-Ting;Wang Xin-Kui.The AC Impedance Study of Calmodulin Modified on Au Electrode[J]. Acta Phys. -Chim. Sin., 2002,18(08): 741-745
102. Gu Guo-Tuan;Zhang Zhi-Jun;Dang Hong-Xin.Preparation and Tribological Behavior of Perfluoroctanoxamidepropyltrioxylmethyl Silane SAM[J]. Acta Phys. -Chim. Sin., 2002,18(07): 669-672
103. Li Zhi-Wei;Zhou Jing-Fang;Zhang Zhi-Jun;Dang Hong-Xin.Preparation and Self-assembly on Glasses of Surface-functional Polystyrene Nanoparticles[J]. Acta Phys. -Chim. Sin., 2002,18(06): 550-553
104. Zhang Sheng-Mao;Gao Yong-Jian;Zhang Zhi-Jun;Dang Hong-Xin;Liu Wei-Min;Xue Qun-Ji.Preparation and Characterization of Selfassembly Nanocomposite Thin Film[J]. Acta Phys. -Chim. Sin., 2002,18(05): 451-454
105. Xu Li-Na;Xu Hong-Fei;Zhou Kai-Chang;Xu Ai-Qun;Yue Zeng-Quan;Gu Ning;Zhang Hai-Qian;Liu Ju-Zheng;Chen Kun-Ji.Study on a New Activation Method for Initiating Electroless Plating on Alumina Powders Based on SAMs Bonded Palladium[J]. Acta Phys. -Chim. Sin., 2002,18(03): 284-288
106. Wang Sheng-Fu;Du Dan;Zou Qi-Chao.Electrochemical Properties of L-cysteine Self-assembled Monolayers Modified[J]. Acta Phys. -Chim. Sin., 2001,17(12): 1102-1106
107. Yu Hai-Hu;Wu Hong-Biao;Li Xiao-Fu;Zhu Yun-Zhou;Jiang De-Sheng.Self-assembly and Optical Properties of Silica Nanoparticulate Thin Films[J]. Acta Phys. -Chim. Sin., 2001,17(12): 1057-1061
108. Dong Dong;Zhang Sheng;Zhu Tao;Gan Liang-Bing;Liu Zhong-Fan.FullereneTerminated SAMs on Gold(111):Formation and Characterization[J]. Acta Phys. -Chim. Sin., 2001,17(11): 978-981
109. Li Dong-Sheng;Lu Gong-Xuan.Synthesis of Conductive Polymer/Semiconductor Nanocomposite Films by Layerbylayer Assembly Techniques[J]. Acta Phys. -Chim. Sin., 2001,17(03): 252-256
110. Ren Si-Li;Yang Sheng-Rong;Xue Qun-Ji.Perfluorodecanoic Acid Ultrathin Film on Single Crystal Silicon Substrate Coated with Polyethyleneimine[J]. Acta Phys. -Chim. Sin., 2001,17(02): 97-100
111. Chen Zhao-Hui, Ma Ying, Yao Jian-Nian.High-Efficlent Photochromic WO3-polymer/1,10-DAD Self-assembly Films Modified by Organic Molecules[J]. Acta Phys. -Chim. Sin., 2000,16(12): 1057-1061
112. Zhu Li-Li, Hou Ting-Jun, Xu Xiao-Jie.Computer Simulation Studies of the Adsorption Behacisrs of Xylenes in ITQ-1 Zeolite[J]. Acta Phys. -Chim. Sin., 2000,16(11): 981-986
113. Li Jian-Chang, Xue Zeng-Quan, Zhang Hao, Zeng Yan, Liu Wei-Min, Wu Quan-De.Chiral Fractal Patterns of TCNQ Thin Films Grown by Vacuum Evaporation[J]. Acta Phys. -Chim. Sin., 2000,16(07): 579-582
114. Wang Zhen, Zhang Hao-Li, Li Hu-Lin.Self-assembly Behavior of Azobenzene Derivative β-Cyclodextrin Inclusion Complex on Gold[J]. Acta Phys. -Chim. Sin., 1999,15(07): 606-612
115. Zhang Hao-Li, Zhang Hua, Zhang Jin, Wu Bin, Liu Zhong-Fan, Li Hu-Lin.Fbrication and Structural Evaluation of Self-assembled Monolayer of Quinoline Derivative on Gold[J]. Acta Phys. -Chim. Sin., 1999,15(07): 657-661
116. Zeng Jian-Qing, Zhang Jing-Cheng, Zhong Bing.Monte Carlo Simulation of CO Oxidation Reaction on Fractal Surface[J]. Acta Phys. -Chim. Sin., 1999,15(06): 555-559
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118. Xu Guo-Hua, Higashitani Ko.Changes of the Surface Adhesion Forces during the Formation of OTS Self-Assembled Monolayer Investigated by AFM[J]. Acta Phys. -Chim. Sin., 1999,15(05): 458-461
119. Li Hai-Ying, Zhang Hao-Li, Zhang Jin, Liu Zhong-Fan.Preparation and Structural Characterization of Self-assembled Monolayers from a New Series of Mercapto Contained Azobenzene Derivatives[J]. Acta Phys. -Chim. Sin., 1999,15(03): 198-203
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123. Shao Hui-Bo, Yu Hua-Zhong, Zhang Hao-Li, Luo Ying, Cheng Guang-Jun, Liu Zhong-Fan.State of the Tunneling Mechanism for Long Range Electron Transfer in Azobenzene Self-assembled Monolayers[J]. Acta Phys. -Chim. Sin., 1998,14(09): 772-777
124. Jiang Peng, Cheng Guang-Jun, Zhang Hao-Li, Cai Sheng-Min, Liu Zhong-Fan.Preparation of Atomically Flat Stripped-gold Substrate for Self-assembly[J]. Acta Phys. -Chim. Sin., 1998,14(07): 609-614
125. Hou Shi-Feng, Yang Ke-Sheng, Fang Hui-Qun, Chen Hong-Yuan.Electron Transfer Mechanism Characteristics of 2,3,5,6-tetrachloride-quinone Anchored on the Self-assembled Monolayers of Dithiol[J]. Acta Phys. -Chim. Sin., 1998,14(07): 640-644
126. Tang Xiao-Ming, Wei Sai-Zhen, Mao Zu-Sui, Chen Xiao-Feng, Zheng Yong-Ming.Study of the Relationship between Fractal Surface's Roughness and Light Scattering[J]. Acta Phys. -Chim. Sin., 1998,14(07): 585-589
127. Zeng Jian-Qing, Zhang Jing-Cheng, Zhong Bing.Monte Carlo Simulation of the Phase Transition and Self-oscillation in A+B2 Surface Catalytic Reaction[J]. Acta Phys. -Chim. Sin., 1998,14(02): 103-108
128. Xiao Zhong-Dang, Huang Dan, Gu Jian-Hua, Lu Zu-Hong.X-ray Photoelectron Spectroscopy Study of the Deposition of TiO2 Thin Films on Self-assembly Monolayer[J]. Acta Phys. -Chim. Sin., 1998,14(01): 57-62
129. Zhang Jin,Zhao Jiang,Zhang Hao-Li,Liu Zhong-Fan,Li Hu-Lin.Influence of End Alkyl Chain Length on the Structure of Self-assembled Monolayer of Azobenzene on Gold[J]. Acta Phys. -Chim. Sin., 1997,13(10): 868-872
130. Li Jing-Hong,Cheng Guang-Jin,Dong Shao-Jun.Electrochemical Study of the Self-exchange between Viologen-thiol Self-assembled Monolayers and Alkanethiol on Gold Electrodes[J]. Acta Phys. -Chim. Sin., 1997,13(07): 655-658
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133. Wei Sai-Zhen,Mao Zu-Sui,Wang Lei,Chen Xiao-Feng,Zheng Yong-Ming.The Fractal Structure Investigation of Pd Film Deposited on Polyvinyl Formal[J]. Acta Phys. -Chim. Sin., 1997,13(03): 218-223
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138. Tian Hong-Jian,Zhou Qing-Fu,Shen Shu-Yin,Xu Hui-Jun.The Studies of the Supramolecular System of Porphyrin-Phthalocyanine Formed by Molecular Self-assembly and Its Photoinduced Electron Transfer Processes[J]. Acta Phys. -Chim. Sin., 1996,12(01): 44-48
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140. Yao Song-Nian.Studies of the Fractal Dimension of Aggregation of Polystyrene Labices Sterically Stabilized by Poly(ethyleneoxide) in the Solution of MgSO4[J]. Acta Phys. -Chim. Sin., 1995,11(10): 945-949
141. Bao Jian-Bin,Han Shi-Jun.A Method for the Estimation of Infinite Dilution Activity Coefficient for a Real Solution by Monte Carlo Simulation[J]. Acta Phys. -Chim. Sin., 1995,11(06): 568-571
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