First-principles study of atomic and electronic structures of amorphous carbon

Abstract

In the work in the molecular dynamics based on ab initio pseudopotential method investigated a series of model samples of amorphous carbon with different densities. Shown that the conditions of simulation strongly influence the relationship atoms in sp² - and sp³ сonfigurations in the resulting model samples. Calculations of electronic density of states of amorphous structures have shown that increasing the number of triple coordinate atoms rare levels in the energy gap above and below the Fermi energy are transformed to a broad band. The results of the calculations used to interpret the structural and optoelectronic properties of amorphous carbon phases.