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An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene

✍ Scribed by M. S. Miao; P. E. Van Camp; V. E. Van Doren; J. J. Ladik; J. W. Mintmire

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
133 KB
Volume
64
Category
Article
ISSN
0020-7608

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✦ Synopsis

A density functional calculation of the structural and electronic properties of polytetrafluoroethylene systems with several different dihedral angles is presented using two different local density approximations, the Gaspar᎐Kohn᎐Sham and the Β΄αΉ”erdew᎐Zunger.

All the geometrical parameters were optimized simultaneously for the stable conformation. The torsional potential curve shows an absolute minimum at the dihedral angle of 163.7Њ, corresponding to a slightly deformed planar zigzag conformation. Other two distinct local minima for the quasi-stable helical conformation are found at the gauche form. The calculated valence and conduction bands are discussed and compared with other theoretical calculations and experiment.

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