De, Sandip and Ghasemi, S. Alireza and Willand, Alexander and Genovese, Luigi and Kanhere, Dilip and Goedecker, Stefan. (2011) The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters. Journal of Chemical Physics, 134 (12). p. 124302.
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Official URL: https://edoc.unibas.ch/76327/
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Abstract
We re-examine the question of whether the geometrical ground state of neutral and ionized clusters are identical. Using a well defined criterion for being "identical" together, the extensive sampling methods on a potential energy surface calculated by density functional theory, we show that the ground states are in general different. This behavior is to be expected whenever there are metastable configurations which are close in energy to the ground state, but it disagrees with previous studies.
Faculties and Departments: | 05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker) |
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UniBasel Contributors: | Goedecker, Stefan |
Item Type: | Article, refereed |
Article Subtype: | Research Article |
Publisher: | AIP Publishing |
ISSN: | 0021-9606 |
e-ISSN: | 1089-7690 |
Note: | Publication type according to Uni Basel Research Database: Journal article |
Identification Number: |
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Last Modified: | 22 Apr 2020 07:58 |
Deposited On: | 22 Apr 2020 07:58 |
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