Journal
IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION
Volume 17, Issue 3, Pages 920-925Publisher
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/TDEI.2010.5492267
Keywords
Polymers; polyethylene; high field phenomena; carbonyl impurities; computational quantum mechanics; density functional theory
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The effect of carbonyl impurities on the solid state physics of polyethylene has been studied through the use of density functional theory. Impurity formation energy, local physical disorder, effect on polyethylene electronic structure, and enhancement of interchain interaction were determined. Estimates of deep traps introduced directly by carbonyl and shallow traps introduced indirectly by carbonyl induced local disorder are in agreement with experimental data and other computational studies.
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