https://doi.org/10.1140/epjp/s13360-023-04376-5
Regular Article
Structure determination of Gen− (n = 4–30) clusters
Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, 467036, Pingdingshan, China
Received:
12
June
2023
Accepted:
12
August
2023
Published online:
23
August
2023
Determining the structures of germanium clusters can assist in comprehending the origins of the structures and properties of germanium bulk. As a result, it can pave the way for designing semiconductor materials with exceptional properties. Herein, we investigated the structural evolution and electronic properties of germanium clusters Gen− (n = 4–30) at density functional theory (DFT) level. Low-lying isomers of these clusters have been globally searched by using a homemade genetic algorithm coupled with DFT calculations. The ground-state structures of all these Ge cluster anions have been identified by comparing the experimental and simulated photoelectron spectra (PES). In the studied size range of n = 4–30, the Ge clusters follow a simple growth pattern. From Ge4− to Ge9−, a nine-atom tricapped trigonal prism (TTP) is stepwisely formed. The resulting TTP unit is then capped with the remaining excess atoms in the size range of n = 10–17. Ge18− to Ge30− result from two TTP units by incorporation of additional adatoms into the waist. The vertical detachment energy (VDE) curve for Gen− displays a general increasing trend, while the HOMO–LUMO gap results are in an opposite trend. The average binding energies increase as the size increases, indicating that it is conducive to the formation of large clusters. It is found that sizes n = 7, 10, 13, 15 are the magic numbers.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-023-04376-5.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
