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LDA calculations of the Young's moduli of polyethylene and six polyfluoroethylenes
- Source :
- Solid state communications
- Publication Year :
- 2000
- Publisher :
- Elsevier BV, 2000.
-
Abstract
- The Young's moduli of the linear chain polymers, polyethylene and six polyfluoroethylenes, constrained to the planar conformation, are calculated by means of the local density approximation (LDA) using the Perdew–Zunger (PZ) correlation potential and a linear combination of Gaussian-type orbitals (LCGTO).
- Subjects :
- Quantitative Biology::Biomolecules
Young's modulus
General Chemistry
Polyethylene
Elasticity (physics)
Condensed Matter Physics
Molecular physics
Moduli
symbols.namesake
chemistry.chemical_compound
chemistry
Atomic orbital
Computational chemistry
Physics::Atomic and Molecular Clusters
Materials Chemistry
symbols
Local-density approximation
Electronic band structure
Linear combination
Subjects
Details
- ISSN :
- 00381098
- Volume :
- 116
- Database :
- OpenAIRE
- Journal :
- Solid State Communications
- Accession number :
- edsair.doi.dedup.....e4345a62939896aaa6a9dbf04650b8b8
- Full Text :
- https://doi.org/10.1016/s0038-1098(00)00313-6