Evolution of physical properties of conjugated systems

Wun Fan Li, Marcin Andrzejak, Henryk Arnold Witek*

*Corresponding author for this work

研究成果: Article同行評審

5 引文 斯高帕斯(Scopus)

摘要

Evolution of various physical properties of finite conjugated systems with increasing molecular size is studied using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. We usually observe a transition from the finite to the infinite regime for surprisingly short molecular chains containing only 20-30 monomer units of cis-butadiene, cyclopentadiene, pyrrole, furan, and thiophene. Such a fast convergence of equilibrium geometries, induced atomic charges, electron densities of states (DOS) and energy gaps, dipole and quadrupole moments, and polarizabilities is particularly striking considering the presence of strong π-conjugation.

原文English
頁(從 - 到)306-316
頁數11
期刊Physica Status Solidi (B) Basic Research
249
發行號2
DOIs
出版狀態Published - 二月 2012

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