Theoretical studies on vibrational spectra of some halides of Group IIB elements

The vibrational spectra of Group IIB elements halides MX2 and their dimers M2X4 (M=Zn(II), Cd(II) and Hg(II); X=F, Cl, Br and I) have been systematically investigated by ab initio RHF and B3LYP methods with LanL2MB, LanL2DZ and SDD basis sets. The optimized geometries, calculated vibrational frequencies are evaluated via comparison with the experimental data. The vibrational frequencies, calculated by these methods with different basis sets, are compared to each other too. The best results can be obtained by RHF/SDD method, with this method, the deviations for MX2 and Hg2X4 are <7%. Some vibrational frequencies of M2X4 that have not been experimentally reported are also predicted.     

Multiplicative posets

A functionf from the posetP to the posetQ is a strict morphism if for allx, y P withx we havef(x). If there is such a strict morphism fromP toQ we writeP Q, otherwise we writeP Q. We say a posetM is multiplicative if for any posetsP, Q withP M andQ M we haveP ×Q M. (Here (p ₁,q ₁)<(p ₂,q ₂) if and only ifp ₁<p ₂ andq ₁<q ₂.) This paper proves that well-founded trees with height are multiplicative posets.This research was supported in part by NSERC Grant #69-1325.     

Lattice disorder in silicon induced by 2.0 MeV Cu+ irradiation

The effect of 2.0 MeV Cu⁺ irradiation on Si(100) crystal has been studied by the Rutherford backscattering/channeling technique. Analysis of the lattice disorder distribution has been performed under 100 direction of tilting off from the target normal: 7°, 30°, and 45° as well as different doses. The lattice disorder distributions in Si(100) have been compared with TRIM'89 simulation. The results show that the lattice disorder distributions in Si(100) under different irradiation angles seem to be in good agreement with TRIM'89 simulation. When the dose increases up to 8.7×10¹⁴ ions/cm², the defect concentration increases leading to the formation of an amorphous layer.     

A study of the density of gap states in amorphous semiconductors from thermostimulated conductivity spectra

A theoretical analysis of thermostimulated conductivity spectra _TSC(T) has been applied to determine the density of gap states g(E) in a-Si: H and a-Si: H/a-SiN _x : H multilayer structures. The results for g(E) are consistent with the results deduced from Fritzsche's analytical approach as well as other methods. A comparison has been made between the two different analytical approaches for _TSC(T). We discuss the relationship between the energy of maximum thermostimulated current emission E _m and quasi-Fermi level E _q. We demonstrate that E _q could be a better parameter than E _m in the general theoretical treatment of thermostimulated conductivity.