Theoretical study on self-assembly in organic materials

• DOI: 10.1007/s11458-009-0204-7
• Publication Date: 2009-12-03T23:01:17Z
• Authors: Jianming Chen; Qikai Li; Lingyi Meng; Zhigang Shuai
• Keywords: 02 engineering and technology; 0210 nano-technology

Theoretical work related to the self-assembly of organic materials was dealt with, and the various mechanisms leading to self-assembly, such as transition metal mediated self-assembly, constraint induced self-assembly, covalent bond based self-assembly and van der Waals interaction driven self-assembly, etc., were discussed. The formation of ordered structures could be attributed to the competition between short range attractive forces and long-range repulsion, which was arising from dipole interaction or may result from a different mechanism based on a purely repulsive isotropic short-range pair potential with two characteristic length scales. Such mechanism could be exploited in the study of self-assembly process. First principles SAPT(DFT) interaction energy calculations, combined with the Williams-Stone-Misquitta method, offer the ability to improve the molecular dynamics (MD) accuracy which could in turn be used in the prediction of crystal structures and self-assembly tendency. The combination of experimental and theoretical studies could open new breakthroughs over the design, synthesis, and characterization of self-assembled materials.