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
Creon Levit, NASA Ames Research Center, Moffett Field, CA.
94035-1000, ph: 415-604-4403, email: email@example.com