Theoretical study of the structural stability for fcc-CHx phases using density functional theory

Recently, a new carbon modification, namly n-diamond, have been reported, whose structure is still a matter of debate. It is important to note that the synthesis of n-diamond was carried out in the presence of hydrogen or methan. In this work we evaluate the structural stability of five fcc-CHx phases by means of first-principle calculation. The total energy is obtained as a function of the isotropic, tetragonal and rhombohedral deformations for the bulk structures. First, we analyze the C2H (cuprite), CH (zincblende), CH (rocksalt) and CH2 (fluorite) structures.It is found that the four systems show a minimum in the total energy for the isotropic and rhombohedral deformations, but are unstable against tetragonal deformation. In the second part, we explore the structural stability of CH2 in the pyrite structure. We find that CH2 (pyrite) with the hydrogen atoms defined by the internal parameter u=0.35 and a lattice parameter of 3.766 Å is elastically stable, providing a possible explanation for the experimental observation of fcc-carbon in materials prepared in the presence of hydrogen or methan. In final, we calculate density of states, band structure and EELS spectrum of CH2 (pyrite) and compare them with n-diamond.