화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.43, 11483-11486, 2009
Toward a Wave-Function-Based Treatment of Metals: Extrapolation from Finite Clusters
High-level ab initio coupled, cluster results with up to quadruple-zeta basis sets are presented for small Be and Mg clusters that are sections of the bulk lattice. It is shown that in combination with density functional calculations these results allow for a reliable extrapolation toward the cohesive energy of the infinite solid.