[2+2] cycloaddition reactions of ethylene derivatives with the Si(100)-2 X 1 surface: A theoretical study

Article Abstract:

Possible mechanisms of the [2+2] cycloaddition reactions of ethylene, propylene, vinyl chloride, and styrene with the Si(100)-2 X 1 surface are investigated by theoretical calculations with the unrestricted density functional theory and the second-order Moller-Plesset perturbation theory. The reactions follow the diradical mechanism of thermal [2+2] cycloaddition reactions between pi-electron donors and acceptors through a pi-complex precursor and a singlet diradical intermediate.

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Packing structures and packing effects on excitation energies of amorphous phase oligothiophenes

Article Abstract:

The molecular dynamic (MD) simulations and the Time-Dependent Density Functional Theory(TDDFT) calculations are employed to investigate the packing structures and packing effects on excitation energies of thiophene, terthiophene, sexithiophene, and duodecithiophene. The results show that the calculated excitation energies of the packing oligothiophenes are in agreement with the experimental data with the average deviation of 0.12 eV.

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Charge-doped and heteroatom-substituted polysilane, poly(vinlyendisilanylene), and poly(butadienylenedisilanylene): Electronic structures and band gaps

Article Abstract:

Theoretical investigations on the effects of charge-doping and boron and phosphorous substitution on the electronic structures and band gaps of polysilane, poly(vinlyenedisilanylene), and poly(butadienylenedisilanylene) are carried out. It is found that charge-doping in the polysilane decreases the band gap more significantly than B and P substitutions.

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