Geometric Structure, Electronic, and Spectral Properties of Metal-free Phthalocyanine under the External Electric Fields.

ABSTRACT: Here, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H₂Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H₂Pc; the geometric structures, electronic properties, polarizability, and spectral properties are strongly sensitive to the EEF. In particular, an EEF of 0.025 a.u. is an important control point: an EEF of 0.025 a.u. will bend the benzene ring subunits to the positive and negative x directions of the planar molecule. Flipping the EEF from positive (0.025 a.u.) to negative (-0.025 a.u.) flips also the bending direction of benzene ring subunits. The H₂Pc shows different d

SUBMITTER: Yang YJ 

PROVIDER: S-EPMC9670904 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature