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Updated: Aug 28, 2025
Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks
Published on: February 10, 2023
Cu12@Au30Ag12: a magnetic pentakis icosidodecahedron molecule with core-shell configuration
1Shijiazhuang Institute of Technology, Shijiazhuang, 050228, China. chenzhaohua66@126.com.
Abstract:
A 54-atom trimetallic core-shell Cu12@Au30Ag12 molecule has been identified by using first-principles calculations. This molecule with Ih symmetry consists of an icosahedral 12-atom Cu core (Cu12) coated by a pentakis icosidodecahedral 42-atom Au-Ag shell (Au30Ag12) composed of an icosidodecahedral Au30 and an icosahedral Ag12. Both the molecular dynamics simulations and vibrational frequency analysis demonstrate the high stability of Cu12@Au30Ag12. The analyses for electronic properties indicate that there exists spd hybridization which is crucial to maintain the geometrical configuration of Cu12@Au30Ag12. Moreover, a total spin magnetic moment of Cu12@Au30Ag12 is found to be 4 µB, which chiefly arises from the 6 s states of Au atoms. A new type of sugar gourd-like [Cu12@Au30Ag11]n nanowire is also proposed; the results demonstrate that the nanowire exhibits metallic and magnetic behaviors. The magnetic Cu12@Au30Ag12 molecule and [Cu12@Au30Ag11]n nanowire can be promising candidates of novel magnetic nanomaterials and nanodevices.
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