Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface

被引：0
|
作者：
Fredriksson, C. [1 ]
Lazzaroni, R. [1 ]
Bredas, J.L. [1 ]
Dannetun, P. [1 ]
Logdlund, M. [1 ]
Salaneck, W.R. [1 ]
机构：
[1] Universite de Mons-Hainaut, Mons, Belgium
来源：
Synthetic Metals | 1993年 / 57卷 / 2 -3 pt 6期
关键词：
Aluminum - Aromatic polymers - Bonding - Chemical reactions - Electronic properties - Interfaces (materials) - Light emitting diodes - Mathematical models - Modification - Molecular structure - Quantum theory - Vinyl resins;
D O I：
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学科分类号：
摘要：
A molecular quantum chemical approach is used to study the aluminum on PPV (Poly(p-Phenylene Vinylene)) interface. We focus on modifications to the chemical and electronic structure of the polymer upon interaction with a submonolayer of aluminum. A model system, trans-stilbene, is taken to investigate the nature of the Al-PPV bonding. Energetically favorable conformations are then used as prototypes to study the evolution of the electronic structure as modified by the reaction with aluminum. Results at the ab initio Hartree-Fock level indicates that Al atoms react with the vinylene linkage rather than the phenyl groups at early stages of interface formation.
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页码：4632 / 4637
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