A density-functional study of small titanium clusters

The atomic structures and electronic properties of small Ti-N (N=2-10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 American Institute of Physics. [S0021- 9606(00)30544-X].

Assembly of side-functional monomers with inorganic nanometer particles

Monomers of methacrylate with various pi -conjugated pendants were designed and prepared in our laboratory, The monomer with suitable end-group was successfully assembled with nano-scale inorganic particles to form an orderly-aligned structure that showed special optical properties, both absorption and emission band were much red-shifted compared with the monomer, A new type of organic/inorganic hybrid materials was obtained by in situ polymerization of the assembly, The hybrid materials could also show special optical properties as the assembly, This might open a new route to tune the emission color.

Application of the compatibility relationship(1) in seeking a functional relationship among species' equilibrium quantities in complex systems

A new algorithm, representing an important advance in determination of the functional relationship, is first reported here. The algorithm is very useful and convenient for analyzing the incorporation of impurities. To show how the algorithm works, two early and well-known vapor phase epitaxy (VPE) experiments-Ashen's (Ashen, D. J.; Dean, P. J.; Hurle, D. T. J.; Mullin, J. B.; Royle, A.; White, A. M. Gallium Arsenide and Related Compounds, Institute of Physics Conference Series 24, 1974; Institute of Physics: London, 1975; p 229.), involving the doping of silicon and DiLorenzo's (DiLorenzo, J. V. J. Cryst. Growth 1972, 17, 189.), involving the mole fraction effect-are calculated to find the functional relationship between the Si contamination and the partial pressure of HCl. The calculated curves agree with the experimental results. A conclusion that the calculated values are greater than the true values has been drawn.

Exploration on enhancing innovation capability of functional information materials in China

The present status and future prospects of functional information materials, mainly focusing on semiconductor microstructural materials, are introduced first in this paper. Then a brief discussion how to enhance the academic level and innovation capability of research and development of functional information materials in China are made. Finally the main problems concerning the studies of materials science and technology are analyzed, and possible measures for promoting its development are proposed.