U. Wieser, U. Kunze, et al.
Physica E: Low-Dimensional Systems and Nanostructures
We have investigated hydrogenated amorphous carbon at a density (2.6 g/cm3) and H content (16%) corresponding to hard films, by means of first-principles molecular dynamics. Our computer-generated sample consists of about 55% fourfold- 40% threefold- and a small fraction of twofold-coordinated carbon sites, in agreement with recent measurements. All H atoms are bonded to C; a great majority of them is bonded to C atoms linked to three other carbons, giving rise to C4-H units, and thus promoting sp3 bonding. Only monohydrated C sites are found in our simulation. Our results for total and partial correlation functions compare well with those obtained in neutron-scattering experiments. © 1994 The American Physical Society.
U. Wieser, U. Kunze, et al.
Physica E: Low-Dimensional Systems and Nanostructures
R.D. Murphy, R.O. Watts
Journal of Low Temperature Physics
William G. Van der Sluys, Alfred P. Sattelberger, et al.
Polyhedron
Frank Stem
C R C Critical Reviews in Solid State Sciences