The geometries, electronic states, vibrational spectra and thermodynamic properties for (HAINH)n clusters with n=1-15 have been investigated using the ab initio DFT/B3LYP method with basis sets 6-31G* and their ground state structures obtained. Comparison of the (HAINH)n with (A1N)n clusters shows that the skeletons of (HAINH)n consist of four-membered and six-membered rings made of Al-N bonds, and either Al or N atom forms four bonds in which three ones are Al-N bonds and the rest is Al-H or N-H bond. The number of Al-N bonds of (HAINH)n is equal to that of (AlN)n. The magic number regularity of (HAINH)n is n =2, 4, 6, 8, etc., all of which are even numbers.
WU Haishun, ZHANG Congjie, XU Xiaohong, ZHANG Fuqiang & ZHANG QianerDepartment of Chemistry, Shanxi Normal University, Linfen 041004, China
The component of the surface and profile of AlN films have been investigated using X ray photoelectron spectrometry(XPS). The results show that the surface of the films was composed by Al, N, O and C elements. C and O contaminations are attributed both to the sputtering chamber venting and to exposure of the films to air. According XPS depth profile analysis, it is found that the composition of the film along the growth axis is nearly uniform, and Al/N ratio is close to that in the AlN stoichiometry. Beneath the surface, the amount of O in the film is found below 5%.
