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Local Density Approximation Calculation of the Conformation and Electronic Structure of Poly(fluoroethylene)s

✍ Scribed by Miao, M. S.; Zhang, M. L.; Van Doren, V. E.; Ladik, J. J.; Mintmire, J. W.


Book ID
127326328
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
129 KB
Volume
104
Category
Article
ISSN
1089-5639

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An LDA calculation of the conformation a
✍ M. S. Miao; P. E. Van Camp; V. E. Van Doren; J. J. Ladik; J. W. Mintmire πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 133 KB πŸ‘ 2 views

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 opti