Density-functional theory and car-parinello study of electronic, structural, and dynamical properties of the hexapyrrole molecule

Electronic and structural properties of the ground state of the neutral and singly ionized hexapyrrole molecule are studied using density functional theory implemented with plane waves and pseudopotentials to include the effects of the core electrons. The calculated properties are compared with those of an infinite pyrrole chain in a regular 3D lattice of polypyrroles. The dynamical evolution of a charged defect along the chain of an isolated hexapyrrole created with a structural defect on a terminal ring is simulated using Car-Parrinello molecular dynamics. Information is obtained on coherence, time scale, and general features of the motion of the charge along the chain. © 2000 American Chemical Society.