【摘要】 <正> 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更多还原

【Abstract】 The chemisorption energy of hydrogen on ZnO/Ni composite substrates is investigated uisng the Green function method and the complex-anergy-plane integration approach.The tight-binding approximation is employed to model the semiconductor ZnO by a finite chain of alternating s- and p-orbitals, while the sami-infinite metal Ni is represented by a linear chain of d-orbitals. The impurity effect on the chemisorption energy is evaluated. The calculation shows that (1 ) the chemisorption energy is a monotone decreasing function of the ZnO thickness and (2) the presence of impurity Cu(Co) can weaken (or strengthen) the chemisorption process.更多还原