Geometric structures and properties of Mgm+Hen (m=1,2;n=1-10) clusters:: Ab initio studies

A systematic ab initio study to determine the geometric structures and physicochemical properties of Mg+ He, and Mg2+ He-n (n= 1-10) clusters is carried out at the level of MP2(full)/6-311 + G(3df, 3pd) in this work. The calculated results show that all the clusters concerned are stable. The growth of both Mg+Hen and Mg2+Hen clusters is implemented by adding helium atoms to the approximately spherical surface one by one but in different growth manners. The present work also shows that the first solvation shell around the magnesium ion core may be completed at n = 20 for Mg+Hen clusters and n = 9 for Mg2+ He-n clusters. (c) 2005 Elsevier B.V. All rights reserved.