Abstract
AbstractBy combining bond order‐length‐strength (BOLS) notion and density functional theory (DFT) calculations, the bond−energy−electron relaxtion of BeN nanoclusters and BeX (C, S, B, Cl, Cu, Co, Te) alloys are studied. The results show that the size and shape of the Be nanoclusters will cause the binding energy (BE) shift, the local densification of electrons and quantum entrapment. Actions exemplified the atomic coordination ratio and the BE of BeX alloys can predict the quantitative information regarding the change of the bond length, local bond strain, bond energy density and atomic cohesive energy.
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