Listar por tema "boron clusters"

Mostrando ítems 1-3 de 3

    • Article

      B3Al4+: A Three-Dimensional Molecular Reuleaux Triangle (2024) 

      Bai, Li-Xia; Orozco-Ic, Mesías; Zarate, Ximena; Sundholm, Dage; Pan, Sudip; Guo, Jin-Chang; Merino, Gabriel (MDPI, 2022)
      We systematically explore the potential energy surface of the B3Al4+ combination of atoms. The putative global minimum corresponds to a structure formed by an Al4 square facing a B3 triangle. Interestingly, the dynamical ...
    • Article

      Exploring the Size-Dependent Hydrogen Storage Property on Ti-Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release (2021) 

      Rodríguez-Kessler, P. L.; Rodríguez-Domínguez, Adán R.; MacLeod-Carey, Desmond; Munõz-Castro, Alvaro (John Wiley and Sons Inc, 2021)
      The hydrogen storage properties of Ti-doped Bn ((Formula presented.)) clusters are investigated by using the “diatomic deposition method” with further evaluation by density functional theory computations. The results show ...
    • Article

      Planar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au) (2024) 

      Solar-Encinas, José; Vásquez-Espinal, Alejandro; Leyva-Parra, Luis; Yañez, Osvaldo; Inostroza, Diego; Valenzuela, Maria Luisa; Orellana, Walter; Tiznado, William (MDPI, 2023)
      Here, it is shown that the M3B12 (M = Cu-Au) clusters’ global minima consist of an elongated planar B12 fragment connected by an in-plane linear M3 fragment. This result is striking since this B12 planar structure is not ...