| Because of the unique combination of good electrical, optical, thermal, andchemical properties, diamond has generated great interests in numerous applicationssuch as field effect transistors, high power electronics, high-temperaturesemiconductor devices, heat sinks, Schottky diodes, as well as superhard coatings forcutting tools. The recent development in the growth and doping of single crystaldiamond via chemical vapor deposition (CVD) has put this material under intensivestudies. In the applications, it is important to know the properties of surfaces. So westudied the diamond (001) surfaces as the follows: 1. First-Principles study of oxygenated diamond (001) surfaces with and withouthydrogen. In this part, we found two new structures, which are turned out to be stable.We analyze the formation of OH in decreasing the adlayer energy: the formation of Hbond can lower the formation energy, and the polarization of OH can also affect theirstability. 2. The predication of stable and semiconducting steps on diamond (001) surfaces.We studied the single-and double-layer steps on diamond (001) surfaces, a newstructure was found to be stable. And we found the double bonds are formed at thestep facet, it is different of steps on Si (001) surface. 3. The molecular adsorption on hydrogenated diamond (001) surface. We foundthe H in the H2O, HCl, NH3 are tilted to the diamond surface. 4. The adsorption of Ti on Stepped Diamond (001) surfaces. We studied the Tiadsorption on single-layer steps on diamond (001) surfaces. The formation energy isstudied and we calculated the stable adsorption sites. The formation energies arecompared with that of the flat surface.
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