Molecular dynamics studies of titanylphthalocyanine crystals

Abstract

Molecular dynamics calculations have been used to study the stability of a titanylphthalocyanine (TiOPc) crystal called Y-form. This crystal is of interest as a photoconductive material. A Parrinello–Rahman molecular dynamics calculation and a rigid-molecule intermolecular potential have been used in this study. The proposed TiOPc Y-form crystal structure was found from powder X-ray diffraction analysis to be stable from 300 to 600 K, indicating that the crystal structure proposed is reasonable.