The global minimum of Ag<sub>30</sub>: a prolate spheroidal structure predicted using a genetic algorithm with incomplete local optimizations at the DFT level
Wen Liu, Lulu Huang, Lei Meng, Hu Jin, Xiaopeng Xing
Abstract
with a large HOMO-LUMO gap. The sharp increase of silver clusters' reactivity around the sizes with 30 valence electrons observed in our previous experiments could be correlated with this theoretical figure.
Topics & Concepts
Degeneracy (biology)Ab initioDensity functional theoryValence (chemistry)Valence electronGlobal optimizationElectronHOMO/LUMOGenetic algorithmAlgorithmPhysicsComputational chemistryComputer scienceMathematicsMolecular physicsChemistryMoleculeMathematical optimizationQuantum mechanicsBioinformaticsBiologyAdvanced Chemical Physics StudiesNanocluster Synthesis and ApplicationsMachine Learning in Materials Science