Summary: A NEW LOWEST ENERGY SITE FOR HYDROGEN IN DIAMOND
D. Saada 1;2 , Joan Adler 1 and R. Kalish 1;2
1 Department of Physics and 2 Solid State Institute, TechnionIIT, Haifa 32000, Israel.
(July 6, 1999)
We investigate the locations, electronic energy levels and motion of hydrogen in diamond with tight
binding total energy calculations and Molecular Dynamics simulations. A new lowest energy site
for hydrogen in diamond is found. It is a sixfold degenerate site (with respect to the CC bond),
giving rise to a dangling bond and to a deep electronic level in the energy gap. The motion of the
hydrogen atom in the diamond crystal is jumplike between these new stable sites, starting at above
¸ 400 K. It is a coupledbarrier diffusion, with an activation energy of 0.9 eV.
PACS numbers: 61.72.y, 66.30.Jt, 71.55.i
There is an abundance of hydrogen (H) in both natu
ral and CVD grown diamond 1 . Its presence in the lattice
may affect the physical properties of this interesting ma
terial; it has been shown that H is attracted to boron
in ptype diamond 2;3 , and passivates electrically active
defects 4 . However, a microscopic picture of the motion
of H in diamond and the effects of H on the electrical
properties of diamond are still controversial.