REVIEW
Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO₂)_n Clusters
Not yet reviewed by Pith; the record is open.
This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.
SPECIMEN: schema-true, not a live event
T0 review · schema-true
One-sentence machine reading of the paper's core claim.
pith:XXXXXXXX · record.json · timestamp
Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO$_2$)$_n$ Clusters
abstract
In order to design clusters with desired properties, we have implemented a suite of genetic algorithms tailored to optimize for low total energy, high vertical electron affinity (VEA), and low vertical ionization potential (VIP). Applied to (TiO$_2$)$_n$ clusters, the property-based optimization reveals the underlying structure-property relations and the structural features that may serve as active sites for catalysis. High VEA and low VIP are correlated with the presence of several dangling-O atoms and their proximity, respectively. We show that the electronic properties of (TiO$_2$)$_n$ up to n=20 correlate more strongly with the presence of these structural features than with size.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.