화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.15, 7243-7252, 2004
Structural and electronic properties of small beryllium clusters: A theoretical study
Geometric structures and electronic properties of small beryllium clusters (Be-n, 2less than or equal tonless than or equal to9) 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. (C) 2004 American Institute of Physics.