The potential energy surface ͑PES͒ for the interaction between Li 2 ( 1 ⌺ g ϩ ) and 4 He has been computed using an accurate, post-Hartree-Fock quantum calculation for its ground electronic state. The orientational anisotropy of the forces and the interplay between repulsive and attractive effects within the PES are analyzed to extract information on the possible existence of bound states in the triatomic system. The structures of a few of the Li 2 (He) n small clusters are examined by

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... a classical approach with a full quantum one to generate bound configurations and to extract information on the possible spatial arrangements of the smaller clusters via à vis the location of the Li 2 dopant. Some significant consequences on the Li 2 behavior in larger clusters and droplets are drawn from the above findings.