1 research outputs found
Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores
The
intrinsic relationships between nanoscale features and electronic
properties of nanomaterials remain poorly investigated. In this work,
electronic properties of 622 computationally optimized graphene structures
were mapped to their structures using partial-least-squares regression
and radial distributions function (RDF) scores. Quantitative structure–property
relationship (QSPR) models were calibrated with 70% of a virtual data
set of 622 passivated and nonpassivated graphenes, and we predicted
the properties of the remaining 30% of the structures. The analysis
of the optimum QSPR models revealed that the most relevant RDF scores
appear at interatomic distances in the range of 2.0 to 10.0 Ã…
for the energy of the Fermi level and the electron affinity, while
the electronic band gap and the ionization potential correlate to
RDF scores in a wider range from 3.0 to 30.0 Ã…. The predictions
were more accurate for the energy of the Fermi level and the ionization
potential, with more than 83% of explained data variance, while the
electron affinity exhibits a value of ∼80% and the energy of
the band gap a lower 70%. QSPR models have tremendous potential to
rapidly identify hypothetical nanomaterials with desired electronic
properties that could be experimentally prepared in the near future