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It has recently been suggested that carbon nanocrystals obtained by chemical vapor deposition with a gaseous precursor containing CH 4 and H 2 , may include hydrogen atoms in the carbon lattice, forming solid fcc- and bcc-CH x phases. In this work, we evaluate the structural stability of five fcc-CH x phases by means of first-principles calculations. The total energy...
The structural stability of carbon in the face-centered-cubic (Fm3m) phase has been investigated by means of first-principles full-potential calculations. We have calculated the total energy as a function of the isotropic, tetragonal, and trigonal deformations for bulk fcc carbon. We find that the total energy shows a minimum for the isotropic deformation at the lattice parameter a=3.08 A, but exhibits...
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