Aufsatz
Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusters
Zusammenfassung
The 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.
Zitierform
Phys. Rev. B 48, 8388 (1993)Sammlung(en)
Publikationen (Theoretische Physik II - Theoretische Festkörper- und Ultrakurzzeitphysik)Zitieren
@article{urn:nbn:de:hebis:34-2008062322157,
author={Garcia, Martin E. and Pastor, G. M. and Bennemann, K. H.},
title={Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusters},
year={1993}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1993$n1993 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008062322157 3000 Garcia, Martin E. 3010 Pastor, G. M. 3010 Bennemann, K. H. 4000 Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusters / Garcia, Martin E. 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008062322157=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008062322157
2008-06-23T07:37:08Z 2008-06-23T07:37:08Z 1993 1098-0121 0163-1829 0556-2805 urn:nbn:de:hebis:34-2008062322157 http://hdl.handle.net/123456789/2008062322157 890968 bytes application/pdf eng American Physical Society Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusters Aufsatz The 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. open access Phys. Rev. B 48, 8388 (1993) Garcia, Martin E. Pastor, G. M. Bennemann, K. H. Extern
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