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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

R. Jaffe and C. Levit*

NASA Ames Research Center

This is an abstract for a talk to be given at the Fifth Foresight Conference on Molecular Nanotechnology.

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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