Ab initio investigation of the structural and electronic properties of the molecules and crystals of tetraphenyl derivatives of group IVA elements

Article Abstract:

A systematic study was conducted on the structural and electronic properties of molecular and crystalline X(C6H5)4 (X=C, Si, Ge, Sn, Pb) by ab initio calculations at the level of GGA-PW91 with either a plane wave basis set and ultrasoft pseudopotentials or with a local basis set-double numerical plus polarization (DNP) of all electrons. The studies indicated that the computational methods were good approximations and cost-effective for the medium-sized molecules and could be extended to the large-sized tetrahedral chromophore molecules.

Molecular dynamics, Polarization (Electricity), Structure, Atomic properties

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Theoretical studies of monosubstituted and higher Phenyl-substituted octahydrosilsesquioxanes

Article Abstract:

The first ab initio calculation results for the electronic and structural properties for phenyl-substituted octahydrosilsesquioxanes (H8Si8O12) is presented. The results show that the orbitals near the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) for the phenyl-substituted polyhedral oligomeric silsequixoane (POSS) clusters and crystal are localized on the phenyl rings.

Electric properties, Oligomers, Molecular orbitals, Functions, Polyhedral, Polyhedral functions

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A DFT study of the amination of fullerenes and carbon nanotubes: Reactivity and curvature

Article Abstract:

The addition reaction of methylamine to fullerenes C(sub 50) and C(sub 60) or single-walled carbon nanotubes (SWNTs) (5,5) and (10,0) is studied by using the first principles density functional theory (DFT) approach. It is found that the reactivity depends on the pyramidalization angle, which is a quantitative measurement of the local curvature and strain of the reaction center.

Analysis, Density functionals, Density functional theory, Chemical properties, Nanotubes, Fullerenes

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