Quantum-chemical simulation of graphite nanoclusters stability
作者： Olexandr Yanovsky , Olga Ananina , Pavel Butrimov
DOI: 10.1016/J.COMMATSCI.2012.01.039
关键词: Nanoclusters 、 Binding energy 、 Stability (probability) 、 Interaction energy 、 Graphite 、 Crystallographic defect 、 Cluster (physics) 、 Materials science 、 Molecular physics 、 Layer (electronics) 、 Atomic physics
摘要: Abstract The dependence of interlayer distance in nanographite as a function number atoms the layer and interaction energy depending on form edges size cluster have been studied. Using quantum-chemical calculation we obtained geometric electronic characteristics graphite nanoclusters. results indicate that clusters without point defects with small (up to 50) are set weakly interacting nanographenes but tendency decrease increase is observed.
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