Structural and electronic properties of small beryllium clusters: a theoretical study.
Geometric structures and electronic properties of small beryllium clusters (Be(n), 2< or = n< or =9) are investigated within the gradient-corrected density functional theory. The computations are performed with the Becke exchange and Perdew-Wang correlation functionals. Both low and high multiplicity states are considered. A predominance of higher multiplicity states among the low-energy isomers of the larger clusters is found. An analysis of the variations in the structural and electronic properties with cluster size is presented, and the results are compared with those of earlier studies.
Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
Sudha
S
Srinivas
Julius
J
Jellinek