NDLI: Structural and optical properties of small oxygen-doped- and pure-silver clusters

Content Provider	Springer Nature Link
Author	Bonačić Koutecký, V. Boiron, M. Pittner, J. Fantucci, P. Koutecký, J.
Copyright Year	1999
Abstract	We present calculations of absorption patterns in large energy intervals for the stable structures of oxygen-doped- and pure-silver clusters using the linear-response-type approach which allows one to correlate all 11 and 6 electrons per Ag and O atoms, respectively. For this purpose, we designed a new 11-electron relativistic effective core potential (11e–RECP) for Ag atoms at the correlated level of theory, which, together with the associated AO basis set, provide an accurate description of excited states. This has been evidenced by the comparison of our results with available experimental data. We found that inclusion of d electrons in the RECP, as well as in the correlation treatment, is important for an accurate prediction of the complete absorption spectra. Moreover, the influence of d electrons of Ag atoms becomes pronounced, even for structural properties of AgnO clusters. Also, the electrons of oxygen are strongly involved in excitations besides those of Ag-valence electrons, leading to intense transitions spread in a large energy interval. The role O plays in Ag n O clusters differs substantially from the one it plays in oxygen-doped alkali clusters, because of the participation of the d electrons of Ag atoms.
Starting Page	183
Ending Page	187
Page Count	5
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	9
Issue Number	1
e-ISSN	14346079
Language	English
Publisher	EDP Sciences, Springer-Verlag, Società Italiana di Fisica
Publisher Date	1999-12-01
Publisher Place	Bologna
Access Restriction	One Nation One Subscription (ONOS)
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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