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Germanium, carbon‐germanium, and silicon‐germanium triangulenes
Author(s) -
Gapurenko Olga A.,
Starikov Andrey G.,
Minyaev Ruslan M.,
Minkin Vladimir I.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24199
Subject(s) - germanium , ferromagnetism , silicon , density functional theory , materials science , antiferromagnetism , computational chemistry , molecule , crystallography , condensed matter physics , chemistry , physics , organic chemistry , metallurgy
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. © 2015 Wiley Periodicals, Inc.