Proper Gaussian basis sets for density functional studies of water dimers and trimers

Article Abstract:

The accuracy of Perdew-Burke-Ernzerhof and Tao-Perdew-Staroverov-Scuseria density functional for describing covalent interaction energies in small water cluster is studied by testing 11 basic sets on reduced test set. The results reveal that the density functional give converged interaction energies with aug-cc-pVTZ and aug-cc-pVQZ basic sets.

Usage, Water, Density functionals, Density functional theory, Gaussian processes

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Surface reactivity and energetics of CH radicals during plasma deposition of hydrogenated diamondlike carbon films

Article Abstract:

The surface reactivity of CH radicals is measured during plasma deposition of hydrogenated diamondlike carbon (DLC) films using the imaging of radicals interacting with surfaces (IRIS) method. The results indicate that [[theta].sub.T](CH) is associated with the electron temperature in the plasma.

Hydrogenation

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Structures and energetics of regioisomers of C60 dimer and trimers

Article Abstract:

Ten different regioisomers of C60 trimers with intact cages were studied using the empirical tight-binding (TB) total energy calculation and the semiempirical PM3, AM1, and MNDO methods. According to the TB calculations, the most stable regioisomer of C60 trimers is equatorial.

Isomerism, Isomers (Chemistry)

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