A first principles investigation of isotactic polypropylene
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Bulk isotactic polypropylene in the α form was studied using density functional theory-based computations. The computed physical structure of this system is in excellent agreement with available experimental data. The electronic band structure, ionization potential, and electron affinity were also determined. The impact of various types of chemical imperfections (including double bond, hydroxyl, and carbonyl defects) on the electronic structure of bulk isotactic polypropylene was considered. The carbonyl defect was found to cause the most significant impact, resulting in the deepest electron and hole traps.
KeywordsElectrostatic Potential Density Functional Theory Calculation Electron Affinity Valence Band Maximum Isotactic Polypropylene
The authors acknowledge financial support of this work through a grant from the Office of Naval Research, and computational support through a National Science Foundation Teragrid Resource Allocation. Useful discussions with Dr. Steve Boggs, Dr. Lei Zhu, and Dr. Janet Ho are also gratefully acknowledged.
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