Electronic and molecular structure of carbon grains

Details Electronic and molecular structure of carbon grains Electronic and molecular structure of carbon grains

Apr 1990

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1990nascp3061..245a&link_type=abstract

In NASA, Ames Research Center, Carbon in the Galaxy: Studies from Earth and Space p 245-258 (SEE N90-27562 21-88)

Computer Science

Atomic Structure, Bonding, Carbon, Clumps, Cyclic Hydrocarbons, Graphite, Molecular Structure, Thermodynamics, Atoms, Convergence, Fragments, Hydrogen

Scientific paper

Clusters of carbon atoms have been studied with large-scale ab initio calculations. Planar, single-sheet graphite fragments with 6 to 54 atoms were investigated, as well as the spherical C60 Buckminsterfullerene molecule. Polycyclic aromatic hydrocarbons (PAHs) have also been considered. Thermodynamic differences between diamond- and graphite-like grains have been studied in particular. Saturation of the peripheral bonds with hydrogen is found to provide a smooth and uniform convergence of the properties with increasing cluster size. For the graphite-like clusters the convergence to bulk values is much slower than for the three-dimensional complexes.

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