N- to p-Type Conductivity Transition of Lu₃N@C₈₀ Due to Anisotropic Deformation of Fullerene and Pyramidalization of Endohedral Clusters.

ABSTRACT: The endohedral fullerene Lu₃N@C₈₀ was examined using in situ high-pressure measurements, which included electrical transport, Fourier-transform infrared spectroscopy, and Raman spectroscopy, in combination with theoretical calculations. Lu₃N@C₈₀ was found to undergo a reversible n- to p-type conversion at ∼8.9 GPa. This p-type semiconductor remains stable up to 25 GPa. The fullerene cage collapses at ∼29 GPa, resulting in an irreversible p- to n-type conversion. Raman, infrared, and X-ray absorption spectroscopy reveal that an anisotropic distortion of the carbon cage and a pyramidalization of the planar Lu₃N clusters occur during compression. Density functional theory simulations indicate that the p orbitals of C atoms in the fulleren

SUBMITTER: Pei C 

PROVIDER: S-EPMC12349245 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature