The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters

The global minimum structures of the carbon‐doped Be n ( n = 1–12) clusters are obtained at the B3PW91/6‐311+G(d) level and compared with those of pure beryllium clusters. It is found that the carbon dopant prefers to be located outside the host Be n cage and tends to be tetracoordinated. The evolution of the electronic and energetic properties of Be n C is studied using the QCISD(T) method. Results show that the introduction of carbon doping strengthens intracluster interaction of beryllium clusters. Besides, the Be 3 C and Be 8 C clusters, with their particular stability, are considered as magic‐number clusters in the Be n C series. Molecular‐orbital (MO) analysis indicates that both clusters have fully filled electron shells, whereas the contribution of the carbon atomic orbital leads to MO energy‐level disorder of the Be n C clusters.