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Prediction of beryllium clusters (Be; = 3-25) from first principles

Abyaz, Behnaz ; Mahdavifar, Zabiollah ; Schreckenbach, Georg ; Gao, Yang

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19716-19728 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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  • Título:
    Prediction of beryllium clusters (Be; = 3-25) from first principles
  • Autor: Abyaz, Behnaz ; Mahdavifar, Zabiollah ; Schreckenbach, Georg ; Gao, Yang
  • Assuntos: Absorptivity ; Beryllium ; Bonding strength ; Clusters ; Configurations ; Density functional theory ; Electronic structure ; First principles ; Ground state ; Mathematical analysis ; Optoelectronics ; Photocatalysis ; Thermal stability ; Water splitting
  • É parte de: Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19716-19728
  • Notas: Electronic supplementary information (ESI) available. See DOI
    10.1039/d1cp02513a
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
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    content type line 23
  • Descrição: Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Be n , n = 3-25) clusters. The thermodynamic stability, optoelectronic and photocatalytic properties as well as the nature of bonding are considered for the most stable clusters. It is found that the cluster with n = 15 is the transition point at which the configurations change from 3D hollow cages to filled cage structures (with an interior atom appearing in the structure). All the ground state structures are energetically favorable with negative binding energies, suggesting good synthetic feasibility for these structures. The calculated relative stabilities and electronic structure show that the Be 4 , Be 10 and, Be 17 clusters are the most stable structures and can be considered as superatoms. The electron configurations of Be 4 , Be 10 and Be 17 clusters with 8, 20 and 34 electrons are identified as 1S 2 1P 6 , 1S 2 1P 6 1D 10 2S 2 , 1S 2 1P 6 1D 10 2S 2 1F 14 , respectively. Theoretical simulations determined that all the ground state structures exhibit excellent thermal stability, where the upper-limit temperature that the structures can tolerate is 900 K. During AIMD simulation of O 2 adsorption onto the Be 17 cluster an interesting phenomenon was happening in which the pristine Be 17 cluster becomes a new stable Be 17 O 16 cluster. Based on ELF (electron localization function) analysis, it can be concluded that the Be-Be bonds in the small clusters are primarily of van der Waals type, while for the larger clusters, the bonds are of metallic nature. The Be n clusters show very strong absorption in the UV and visible regions with absorption coefficients larger than 10 5 cm −1 , which suggests a wide range of potential advanced optoelectronics applications. The Be 17 cluster has a suitable band alignment in the visible-light excitation region which will produce enhanced photocatalytic activities (making it a promising material for water splitting). Prediction of beryllium clusters from first principles: Be 17 as a promising new material for water splitting.
  • Editor: Cambridge: Royal Society of Chemistry
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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