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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:
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