Germanium, Carbon-Germanium, and Silicon-Germanium Triangulenes

摘要

A series of germanium-containing triangular molecules have been studied by density functional theory (DFT) calculations. The triangulene topology of the compounds provides for their high-spin ground states and strong sign alternation of spin density and atomic charge distributions. High values of the exchange coupling constants witness ferromagnetic ordering of electronic structures of all studied triangulenes. The compounds bearing more electronegative atoms in a-positions of the triangular networks possess higher aromatic character and stronger ferromagnetic ordering. (C) 2015 Wiley Periodicals, Inc.