By means of Car Parrinello Molecular Dynamics (CP-MD), we have studied the dynamics of the polymer chains and Cl- counterions of the crystalline Emeraldine Salt (ES-II) obtained by acidification of Emeraldine Base II (EB-II) with HCl. After heating the system, we have followed its dynamics at T=270 K for about 7 Ps, showing the evolution from an initial Pc2a space-group lattice configuration with Cl- ions in bipolaronic positions, to a final P21221 lattice configuration with Cl- ions in polaronic positions. This transition has been characterized by an initial large displacement of the chlorine counterions followed by the structural rearrangements of the polymer chains in the route to the P21221 space-group lattice.
C.Cavazzoni, R.Colle, R.Farchioni, G.Grosso. (2005). Structural evolution and counterion dynamics in Emeraldine Salt by Car-Parrinello molecular dynamics.. BOLOGNA : CINECA.
Structural evolution and counterion dynamics in Emeraldine Salt by Car-Parrinello molecular dynamics.
COLLE, RENATO;
2005
Abstract
By means of Car Parrinello Molecular Dynamics (CP-MD), we have studied the dynamics of the polymer chains and Cl- counterions of the crystalline Emeraldine Salt (ES-II) obtained by acidification of Emeraldine Base II (EB-II) with HCl. After heating the system, we have followed its dynamics at T=270 K for about 7 Ps, showing the evolution from an initial Pc2a space-group lattice configuration with Cl- ions in bipolaronic positions, to a final P21221 lattice configuration with Cl- ions in polaronic positions. This transition has been characterized by an initial large displacement of the chlorine counterions followed by the structural rearrangements of the polymer chains in the route to the P21221 space-group lattice.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
