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Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60

De, Deb Sankar and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60. Physical Review A, 97 (6). 063401.

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Official URL: https://edoc.unibas.ch/68230/

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Abstract

We present a fully ab initio, unbiased structure search of the configurational space of decorated C60 fullerenes in the presence of an electric field. We observed that the potential-energy surface is significantly perturbed by an external electric field and that the energetic ordering of low-energy isomers differs with and without electric field. We identify the energetically lowest configuration for a varying number of decorating atoms (1≤n≤12) for Li and (1≤n≤6) for K on the C60 surface at different electric-field strengths. Using the correct geometric ground state in the electric field for the calculation of the dipole we obtain better agreement with the experimentally measured values than previous calculations based on the ground state in absence of an electric field. Since the lowest-energy structures are typically nearly degenerate in energy, a combination of different structures is expected to be found at room temperature. The experimentally measured dipole is therefore also expected to contain significant contributions from several low-energy structures.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
ISSN:2469-9926
e-ISSN:2469-9934
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:16 Apr 2019 09:06
Deposited On:16 Apr 2019 09:06

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