Effects of torsional disorder on poly-para-phenylene
作者： L.M.M. Jorge , M.J. Caldas
DOI: 10.1016/J.SYNTHMET.2009.08.047
关键词: Condensed matter physics 、 Density of states 、 Ab initio 、 Electronic structure 、 Torsion (mechanics) 、 Hamiltonian (quantum mechanics) 、 Anderson localization 、 Band gap 、 Chemistry 、 Ab initio quantum chemistry methods
摘要: We study the effect of thermal disorder on electronic structure one-dimensional poly-para-phenylene (PPP). In a real chain torsion angles between rings are bound to be distributed over range values, which depend temperature, and thus is intrinsically disordered. this we simulated kind thermally induced off-diagonal through simple Huckel method. base our Hamiltonian ab initio results for temperature angles, energy gap. analyze 200-monomer-long chains focusing density states, associated localization character (measured by inverse participation ratio). Our contrast with usually assumed Gaussian-shaped localized states disordered systems.
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