Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters

1 INTRODUCTION The bimetallic nanoclusters are of standing inte- rest since they can exhibit catalytic, electronic and optical properties distinct from those of corre- sponding pure nanoclusters[1～4]. Palladium and pla- tinum, well known for their catalytic properties, are often used as the catalyst in different fuel cells[5～8]. Several experimental results illustrate that for the oxygen reduction reaction (ORR), which is one of the primary reactions taking place in many fuel cells and…     

Theoretical Study on the Structure and Stability of Si4X（X=Li, Be, B, C, N, O, F） Clusters

1 INTRODUCTION Silicon is an important kind of semiconductormaterial having been used to produce many sorts ofapparatus, digital and linear integrated circuit andLarge Scale Integrated circuit (LSI), and its clustershave drawn many scientists’ atten…     

Theoretical Study on the Reaction Mechanism of SiCl_4 with H in the Gas Phase

1 INTRODUCTION Semiconductor silicon materials are vital for mi- croelectronic and information industry. Silicon has many advantages, for example, rich resource, out- standing quality and sophisticated processing tech- nology. So it has been widely used in semiconduc- tor industry. One of the key techniques of mo- dern microelectronic industry is epitaxial growth of single crystal thin film on single crystal silicon and its ba- cking materials. In the chemical vapour deposition of Si, g…