Theoretical Study on Exciton Dynamics in Dendritic Systems Exciton Recurrence and Migration 英文参考文献.docVIP

Molecules 2009, 14, 3700-3718; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Theoretical Study on Exciton Dynamics in Dendritic Systems: Exciton Recurrence and Migration Masayoshi Nakano *, Ryohei Kishi, Takuya Minami and Kyohei Yoneda Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan * Author to whom correspondence should be addressed; E-Mail: mnaka@cheng.es.osaka-u.ac.jp; Fax: +81 6 Received: 25 August 2009; in revised form: 11 September 2009 / Accepted: 21 September 2009 / Published: 22 September 2009 Abstract: The optical functionalities such as exciton recurrence and migration for dendritic systems, e.g., dendrimers, are investigated using the quantum master equation (QME) approach based on the ab initio molecular orbital configuration interaction (MO- CI) method, which can treat both the coherent and incoherent exciton dynamics at the first principle level. Two types of phenylacetylene dendrimers, Cayley-tree dendrimer and nanostar dendrimer with anthracene core, are examined to elucidate the features of excion recurrence and migration motions in relation to their structural dependences. It is found that the nanostar dendrimer exhibits faster exciton migration from the periphery to the core than Cayley-tree dendrimer, which alternatively exhibits exciton recurrence motion among dendron parts in case of small relaxation parameters. Such strong structural dependence of exciton dynamics demonstrates the advantage of dendritic molecular systems for future applications in nano-optical and light-harvesting devices. Keywords: exciton; recurrence; migration; master equation; ab initio MO; dendrimer 1. Introduction Recently, a great deal of attention has focused on the electronic, optical and magnetic functionalities of dendrimers – a ne