Density Functional Study of Lowest Energy Structure and Stability of MgP_n(n=1～10) Clusters

The geometry structures and stability properties of MgPn(n=1~10)clusters have been systematically investigated by density functional approach at B3LYP/6-311G level.Based on the ground state structures,the stability of the clusters were analyzed by calculating average binding energy,shortest bond length,fragmentation energy and second difference in energy.And the results indicate that the Mg atom in the MgPn clusters is not concaved in the P clusters,when n≥4,the ground state structures of MgPn clusters can be viewed as a P atom substituted by a Mg atom in the pure P clusters.It is found that the average binding energy and the shortest bond length of Mg-P can be used to describe the stabilities change of MgPn(n=1~10) clusters,and the clusters MgPn(n=2,4) are more stable than neighboring ones.In addition,compared with pure phosphorus clusters,a universal decrease of symmetry and stability of MgPn(n=1~10) clusters are found.