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cond-mat.mtrl-sci2015
Strengthening gold-gold bonds by complexing gold clusters with noble gases
Luca M. Ghiringhelli, Sergey V. Levchenko
We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of ap…
cond-mat.mtrl-sci2015★ 32 cited
Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO) Clusters
Saswata Bhattacharya, Benjamin H. Sonin, Christopher J. Jumonville +2
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 (V…