Hirschmann, Th. and Montag, B. and Meyer, J. (1996) Potential energy surfaces of sodium clusters. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 37 (1). pp. 63-74. ISSN 0178-7683
Full text not available from this repository.Abstract
We have calculated multidimensional Born-Oppenheimer energy surfaces of singly charged and neutral sodium clusters with quadrupole, octupole, and hexadecapole deformed shapes in a particle range from 8 less than or equal to N less than or equal to 58. We use the local-density approximation (LDA) and solve the Kohn-Sham equations on a cylindrical mesh for axially symmetric shapes. Employing the structure-averaged jellium model (SAJM), we ascertain that the correct empirical bulk properties and surface tension are reproduced. Besides a pronounced isomerism in the beta(2)/beta(4) plane we also find super-deformed shapes. We compare the PES data with shape transitions deduced from experimental splittings of the dipole-photoabsorption cross sections. The influence of large octupole moments reverts the scheme of prolate-oblate shape transitions above the filled 2p-shell (Ar = 42,44) which is wrongly predicted in spheroidal models.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ALKALI-METAL CLUSTERS; ABINITIO CONFIGURATION-INTERACTION; TEMPERATURE-DEPENDENCE; ELECTRONIC-PROPERTIES; STABILIZED-JELLIUM; OPTICAL-RESPONSE; SHELL-STRUCTURE; MODEL; MICROCLUSTERS; SUPERSHELLS |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Nov 2023 08:40 |
| Last Modified: | 02 Nov 2023 08:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51865 |
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