Publication date: Feb 02, 2020
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.
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|2.2 KiB||The README file contains the details of the folders.|
|453.7 KiB||Computational data to support an extensive study of potential energy surface of alkali decorated C60 in external electric field. The optimizations were done with BigDFT at dft level and structure prediction was done with minima hopping method. The input files are provided in the folders for these runs as well as few low energy configurations at a particular electric field for different number of alkali atoms on C60 is also provided here. The structures are in xyz format.|