P doped random C20 fullerite - model structure for fullerene-like CPx

摘要

Carbon-based amorphous and fullerene-like (FL) thin filmsudhave a great potential due to their mechanical resiliency. TEMudinvestigation and interpretation of results from FL structuresudembedded in bulk phases is not straightforward. Here, a modeludis presented for description of the structure of FL-CP0.1 thinudfilms and to describe all the rings in the electron diffractionudpattern in a self-consistent way. The model structure consists of random close-packed and P-doped C20 clusters resembling audkind of amorphous fullerite (crystals of fullerene cages). The 10% P doping was implemented by creating C18P2 cages byudreplacing two C atoms by P in the C20 cage. The simulatedudelectron scattering is in agreement with the experimentaludelectron diffraction pattern and reproduces all the observeduddiffuse diffraction rings of FL-CP0.1 at 1.6, 2.6, and 5.9A.udSimulation of HRTEM images confirmed the amorphousudappearance of this nanostructured material.