Beilstein J. Nanotechnol.2024,15, 1010–1016, doi:10.3762/bjnano.15.82
; density functional theory; G0W0 approximation; ionization potentials; magicclusters; Introduction
Calcium metal has a closed shell structure and belongs to the group IIA alkaline-earth metals [1]. It has been widely used in carbon-chemical engineering (coating fullerene in hydrogen storage), optics, and
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Figure 1:
The ground-state structures of Ca clusters (n = 2–20).
Beilstein J. Nanotechnol.2013,4, 517–533, doi:10.3762/bjnano.4.61
]. For example, if metallic clusters are prepared from the vapor phase, certain cluster sizes (called “magicclusters”) are known to be more stable than other sizes due to their low energies. Comparable effects have been reported for polymer glasses as well as glasses made up by individual atoms or small
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Figure 1:
Comparison of the diffusivities in nanocrystalline (nc) Cu, Ni and Pd in comparison to the diffusiv...