ListarInvestigación y Desarrollo por tema "boron clusters"
Mostrando ítems 1-3 de 3
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Article
B3Al4+: A Three-Dimensional Molecular Reuleaux Triangle (2024)
(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)
(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)
(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 ...