Visualization of the reactivity
of the diamond (100) surface
Structure, reactivity, and
bond-order of
the reconstructed diamond (100) surface visualized
by means of the Laplacian of the electronic charge density
NASA Ames
Research Center
This is an abstract
for a talk to be given at the
Fifth
Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is
available on the web.
The (100) surface of diamond undergoes spontaneous
reconstruction to a surface consisting of C2
"dimers". When the surface is hydrogenated, these
dimers are comprised of sp3 carbon, as is the bulk.
However, if the hydrogen atoms are not present, either
double-bonded alkene moeities (sp2 hybridized carbon)
or partially pyramidalized biradical moeities will be formed.
These strained alkenes exhibit hybridization intermediate
between sp2 and sp3, and are potential
reactive sites for further additions during mechanosynthesis or
CVD. We report the results of ab initio calculations on a series
of strained aklenes and illustrate the changes in bond order,
hybridization, and reactivity by visualizing the
three-dimensional structure of the Laplacian of the electronic
charge density.
*Corresponding Address:
Creon Levit, NASA Ames Research Center, Moffett Field, CA.
94035-1000, ph: 415-604-4403, email: creon@nas.nasa.gov
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