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The size dependence of the ionization potential Ip(n) of van der Waals (vdW) bound clusters has been calculated by using a model Hamiltonian, which includes electron hopping, vdW interactions, and charge-dipole interactions. The charge-density and dipole-density distributions for both neutral and ionized n-atom clusters are determined self-consistently. The competition between the polar ization energy of the neutral atoms surrounding a partially localized hole and the tendency toward hole delocalization in the ionized clusters is found to dominate the size dependence of Ip(n). To test our theory, we calculate Ip(Xen ) and Ip(Krn ) for n ~ 300, Good quantitative agreement with experiment is obtained. The theory is also applied to calculate Ip(Hgn ) . Comparison with experi ments suggests that in Hg., + clusters with n ~. 20 the positive charge is mainly distributed within a trimer which is situated at the center of the cluster and which polarizes the n - 3 surrounding neutral atoms.

physical review. b, condensed matter

Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Hg</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>clusters

Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and smallHgnclusters