Reversible self-assembly of patchy particles into monodisperse icosahedral clusters

被引:165
|
作者
Wilber, Alex W.
Doye, Jonathan P. K.
Louis, Ard A.
Noya, Eva G.
Miller, Mark A.
Wong, Pauline
机构
[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
[2] Univ Oxford, Oxford OX1 3NP, England
来源
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 08期
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1063/1.2759922
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We systematically study the design of simple patchy sphere models that reversibly self-assemble into monodisperse icosahedral clusters. We find that the optimal patch width is a compromise between structural specificity (the patches must be narrow enough to energetically select the desired clusters) and kinetic accessibility (they must be sufficiently wide to avoid kinetic traps). Similarly, for good yields the temperature must be low enough for the clusters to be thermodynamically stable, but the clusters must also have enough thermal energy to allow incorrectly formed bonds to be broken. Ordered clusters can form through a number of different dynamic pathways, including direct nucleation and indirect pathways involving large disordered intermediates. The latter pathway is related to a reentrant liquid-to-gas transition that occurs for intermediate patch widths upon lowering the temperature. We also find that the assembly process is robust to inaccurate patch placement up to a certain threshold and that it is possible to replace the five discrete patches with a single ring patch with no significant loss in yield.
引用
收藏
页数:11
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