Cu Low-dimensional Architecture And Electronic Properties Of Electron Flapw Calculation

Researches on low-dimensional systems have been taking important places in the nanometer technologies. The electrons of the low-dimensional systems show some special properties because of the quantum limits they suffer.An important progress had been made recently on the manufacture of one-dimensional atomic chains in the laboratory which caused many theoretic calculations on the one-dimensional structures. However, all those calculations just got the structural parameters of the structures, more researches are required on the electronic properties and on the effects of the quantum limits on the electrons.Five different copper low-dimensional structures (include atomic chains, atomic mono-layers and bulk crystal) had been calculated with the FLAPW method in this paper. For atomic monolayers, the hexagon structure was found to be energetic favorable compared to the square structure, and the nearest bond length was also longer. For atomic chains, the same result had been got when the equilateral zigzag structure compared to the linear structure. The calculated DOS showed that both the hexagon and the zigzag structure suffered the "OD" quantum limits with different strength. The DOS had been analyzed for different structures to find the relations between the electronic properties and the atomic structures.