Ba2M(C3N3O3)2 (M = Sr, Pb): Band Engineering from p-π Interaction via Homovalent Substitution in Metal Cyanurates Containing Planar π-Conjugated Groups.

Kaijin KangLiang FeiXianghe MengJian TangTixian ZengWenlong Yin Mingjun Xia Zhe-Shuai LinBin Kang

Published in: Inorganic chemistry (2019)

The two new metal cyanurates Ba2M(C3N3O3)2 (M = Sr, Pb) were successfully grown by a solid-state cyclotrimerization reaction. The electronic energy bands of Ba2M(C3N3O3)2 are totally divergent in spite of their same structures and similar interlayer distances. Theoretical calculations show the narrowing band gap of Ba2Pb(C3N3O3)2 stems from the strong interaction between Pb 6p orbitals and anti-π orbitals in (C3N3O3)3- groups.

Keyphrases

heavy metals
density functional theory
solid state
aqueous solution
molecular dynamics
risk assessment
high resolution
photodynamic therapy
molecular dynamics simulations