P‐doped random C20 fullerite – model structure for fullerene‐like CPx

Abstract

AbstractCarbon‐based amorphous and fullerene‐like (FL) thin films have a great potential due to their mechanical resiliency. TEM investigation and interpretation of results from FL structures embedded in bulk phases is not straightforward. Here, a model is presented for description of the structure of FL‐CP0.1 thin films and to describe all the rings in the electron diffraction pattern in a self‐consistent way. The model structure consists of random close‐packed and P‐doped C20 clusters resembling a kind of amorphous fullerite (crystals of fullerene cages). The 10% P doping was implemented by creating C18P2 cages by replacing two C atoms by P in the C20 cage. The simulated electron scattering is in agreement with the experimental electron diffraction pattern and reproduces all the observed diffuse diffraction rings of FL‐CP0.1 at ∼1.6, ∼2.6, and ∼5.9 Å. Simulation of HRTEM images confirmed the amorphous appearance of this nanostructured material. magnified imageA cluster of P‐doped random close‐packed C20 fullerite (right) and its calculated electron diffraction (left) for different average cluster size (expressed in number of atoms).