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
I. INTRODUCTION
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.

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

Collections: Physics