Rene Costa

DFT study of the structure, conformation, reactivity and electronic properties of β-P(VDF-co-TrFE) copolymer

Poly(vinylidene fluoride-co-trifluoroethylene), P(VDF-co-TrFE), is the most important member of the PVDF copolymer family because the additional fluorine atom of the TrFE unit stabilizes the all-trans, ferroelectric β-phase directly from the melt. Here, density functional theory (DFT) calculations at the B3LYP/6-311++G...