Influence of an external electric field on the potential energy surface of alkali decorated C60

DOI

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 (PES) 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.

Identifier
DOI https://doi.org/10.24435/materialscloud:2020.0023/v1
Source https://archive.materialscloud.org/record/2020.0023/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:335
Provenance
Creator De, Deb Sankar; Saha, Santanu; Genovese, Luigi; Goedecker, Stefan
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering