Open AccessQuantum Chemical Modeling of the Complexes of Squaraine Dyes with Carbon Nanoparticles: Graphene, Nanotube, Fullerene
Author(s) -
O. L. Pavlenko,
О. P. Dmytrenko,
M. P. Kulish,
А.М. Гапонов,
Nataliya Obernikhina,
O.D. Kachkovsky,
Oleksii Ilchenko,
Л. А. Булавин
Publication year - 2020
Publication title -
ukrainian journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.213
H-Index - 17
eISSN - 2071-0194
pISSN - 2071-0186
DOI - 10.15407/ujpe65.9.741
Subject(s) - fullerene , graphene , carbon nanotube , materials science , nanostructure , chromophore , carbon fibers , electron transfer , nanotechnology , electronic structure , quantum dot , carbon nanotube quantum dot , chemical physics , nanotube , photochemistry , computational chemistry , chemistry , organic chemistry , composite material , composite number
The geometry and electronic structure of the complexes of dyes containing various numbers of electron-donor oxygen atoms and carbon nanostructures with various dimensions (fullerene C60, carbon nanotube, graphene) have been studied. It is shown that the charge transfer from the dyes to the carbon nanostructures leads to changes in the geometry of carbon nanostructures and the dye chromophores, as well as in the electronic structure of the whole complexes.