Polysilanes, ionization energy

Semiempirical calculations (AMI), which are in good agreement with ab initio calculations and experimental data, showed for cyclic polysilanes that the first ionization energy is higher with increasing number of silicon atoms. This stands in contrast to linear chains, where the ionization energy decreases with the number of silicon atoms30. 

Dehydropolymerization, for polysilane high polymers, 3, 562 (/-Electron band ionization energy series, and photoelectron spectroscopy, 1, 397... 

Ground States and Ionization Energies of Polysilane Oligomers... 

Table 5 Calculated and Experimental Ionization Energies (eV) of Polysilanes ...

The investigation, which won the Frederic Stanley Kipping Award of the American Chemical Society in 1975, was based on the photoelectron spectra [2b] of both unsubstituted and permethylated (Fig. 6) polysilanes, which exhibit characteristic band patterns in their low-energy region up to 10 eV due to ionizations into radical cation states with a predominant SiSi framework... 

Table 1. Total energy per SiH2, ionization potential (IP), electron affinity (EA) and effective masses of hole (/ h ) and electron (me ) calculated by crystal orbital ab initio method (STO-3G basis). The values in parentheses are the weighted average values of GG and TT polysilanes. Units of total energy, IP and EA are atomic units. Units of effective mass are the free electron mass.24...

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