We present a computational study on graphene nanostructures, focusing our attention on Coronene (C24H12) and Ovalene (C32H14) molecules and their Si-atoms substituted counterparts. We used density functional theory to quantify the effects of the chemical modifications. For all the modified geometries (with single silicon atoms, dimers and trimers) we record an increase of the energy stability. Concerning the structural properties, the effect caused by Si-trimers is, in some configurations, for both the molecules under study, a deformation of the original structure associated with a loss of the flatness, typical of the pure systems.
Inclusions of Si-atoms in Graphene nanostructures: A computational study on the ground-state electronic properties of Coronene and Ovalene
Cardia R.;
2018
Abstract
We present a computational study on graphene nanostructures, focusing our attention on Coronene (C24H12) and Ovalene (C32H14) molecules and their Si-atoms substituted counterparts. We used density functional theory to quantify the effects of the chemical modifications. For all the modified geometries (with single silicon atoms, dimers and trimers) we record an increase of the energy stability. Concerning the structural properties, the effect caused by Si-trimers is, in some configurations, for both the molecules under study, a deformation of the original structure associated with a loss of the flatness, typical of the pure systems.File in questo prodotto:
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