论文部分内容阅读
半导体/金属复合体系在电子和化学工业中有广泛应用。一些氧化物半导体如ZnO,CuO等本身就是催化材料,它们又可以与过渡金属如Pt,Cu,Ni,Ru等结合成为“担载式”催化剂或气敏元件。人们对这种复合体系已经做了不少实验研究,但是把它作为量子力学体系的理论研究还很不够。最近,Davison等使用格林函数方法和Anderson-Newns理论计算了H在Ni/ZnO复合体系上的化学吸附能和电荷转移,指出化学吸附能和电荷转移既与
Semiconductor / metal composite systems are widely used in the electronics and chemical industries. Some oxide semiconductors such as ZnO, CuO and the like are catalytic materials in their own right, which in turn can be combined with transition metals such as Pt, Cu, Ni, Ru and the like into “supported” catalysts or gas sensors. Many experiments have been done on this compound system, but it is still not enough to study it as a quantum mechanics system. Recently, Davison et al. Calculated the chemisorption energy and charge transfer of H on Ni / ZnO composite system using Green’s function method and Anderson-Newns theory. It was pointed out that chemisorption energy and charge transfer are both