Theoretical study of the geometrical and electronic properties of Be₂Mg⁺<i>_n</i> (<i>n</i> = 1–11) clusters

Abstract

By using Density Functional Theory (DFT) method at the B3LYP/6-311G level, the structures, stabilities, and electronic properties of cationic Be 2 Mg + n ( n = 1–11) clusters have been systematically studied. The optimized geometry show that the ground state structures of cationic Be 2 Mg + n ( n = 1–11) clusters favor 3D structures except n = 1, 2. Furthermore, the average binding energy E b , the second-order energy differences Δ 2 E , the fragmentation energy E f and the HOMO-LUMO energy E gap of the ground state of cationic Be 2 Mg – n ( n = 1–11) clusters are calculated, the final results indicate that Be 2 Mg + 6 and Be 2 Mg + 9 clusters have a higher stability than other clusters. Additionally, the NCP, NEC and Mulliken population analysis reveal that the charges in cationic Be 2 Mg + n ( n = 1–11) clusters transfer from Mg atom to Be atoms, and strong sp hybridizations are presented in Be atoms of Be 2 Mg + n clusters. Finally, the polarizability analysis indicates that the nuclei and electronic clouds of clusters are affected by external field with the increase of cluster size.