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dc.date.accessioned2008-06-23T07:37:08Z
dc.date.available2008-06-23T07:37:08Z
dc.date.issued1993
dc.identifier.issn1098-0121
dc.identifier.issn0163-1829
dc.identifier.issn0556-2805
dc.identifier.uriurn:nbn:de:hebis:34-2008062322157
dc.identifier.urihttp://hdl.handle.net/123456789/2008062322157
dc.format.extent890968 bytes
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Physical Societyeng
dc.subject.ddc530
dc.titleDelocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusterseng
dc.typeAufsatz
dcterms.abstractThe size dependence of the ionization potential I_p(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 polarization 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 I_p(n). To test our theory, we culculate I_p(Xe_n) and I_p(Kr_n) for n \le 300. Good quantitative agreement with experiment is obtained. The theory is also applied to calculate I_p(Hg_n). Comparison with experiments suggests that in Hg_n^+ clusters with n \le 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.eng
dcterms.accessRightsopen access
dcterms.bibliographicCitationPhys. Rev. B 48, 8388 (1993)
dcterms.creatorGarcia, Martin E.
dcterms.creatorPastor, G. M.
dcterms.creatorBennemann, K. H.
dc.description.etExternger


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