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DFT study on electronic properties of single‐ and double‐shell icosahedral fullerenes
Author(s) -
De Luca Giorgio,
Basantes Valverde Marlon,
Morrone Matilde,
Caputi Lorenzo S.
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25890
Subject(s) - icosahedral symmetry , fullerene , shell (structure) , density functional theory , band gap , materials science , chemical physics , electronegativity , electronic structure , nanotechnology , chemistry , molecular physics , computational chemistry , crystallography , organic chemistry , optoelectronics , composite material
Multi‐shell fullerenes are widely studied for their interesting properties although comparative studies on single‐ and multi‐shell structures remain scarce. In this work, important electronic features of single‐ and double‐shell icosahedral fullerenes as a function of their sizes were calculated in the framework of the density functional theory. Fully optimized structures were used to get the gap between the highest occupied molecular and the lowest unoccupied molecular orbital (H‐L gap), electronegativity, softness and density of the electronic states. This work shows that the H‐L gap of the single‐shell fullerenes decreases nonlinearly as the nanoparticles size increases, whereas for the double‐shell fullerenes an opposite trend is obtained. A decrease of the H‐L gap is found going from single‐ to double‐shell fullerenes with similar external sizes, up to a diameter of 3.13 nm. The electron density of states revealed that isolated peaks give way to more dense electronic states for nanoparticles with diameters above 2 nm.