LAUSR

Abstract: The global minimum structures of the carbon-doped Ben (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 locate on the periphery of the host Ben cluster and tends to be tetra-coordinated. The evolution of electronic and energetic properties of BenC with cluster size is studied using the QCISD(T) method. Results show that the introduction of carbon-doping in beryllium clusters strengthens intracluster interaction. Besides, Be3C and Be8C exhibit particular stability and are considered as magic number clusters in the BenC series. Molecular orbital (MO) analysis indicates that both clusters have fully-filled electron shells, whereas the contribution of carbon atomic orbital leads to MO energy level disorder relative to pure beryllium clusters.