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An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene
Author(s) -
Miao M. S.,
Van Camp P. E.,
Van Doren V. E.,
Ladik J. J.,
Mintmire J. W.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:2<243::aid-qua11>3.0.co;2-a
Subject(s) - dihedral angle , zigzag , maxima and minima , planar , valence (chemistry) , chemistry , density functional theory , polytetrafluoroethylene , electronic structure , thermal conduction , molecular physics , crystallography , computational chemistry , thermodynamics , geometry , physics , molecule , mathematics , mathematical analysis , organic chemistry , hydrogen bond , computer graphics (images) , computer science
A density functional calculation of the structural and electronicproperties of polytetrafluoroethylene systems with several differentdihedral angles is presented using two different local densityapproximations, the Gáspár–Kohn–Sham and thePerdew–Zunger. All the geometrical parameters were optimizedsimultaneously for the stable conformation. The torsional potential curveshows an absolute minimum at the dihedral angle of 163.7°,corresponding to a slightly deformed planar zigzag conformation. Other twodistinct local minima for the quasi‐stable helical conformation are foundat the gauche form. The calculated valence and conduction bands arediscussed and compared with other theoretical calculations andexperiment. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 243–246, 1997