au原子吸附对硅烯表面活性的影响理论物理专业论文.docxVIP

摘要吸附在Au／silicene基底上，发现当Au原子吸附在硅烯上后，原来吸附在硅 摘要 吸附在Au／silicene基底上，发现当Au原子吸附在硅烯上后，原来吸附在硅 烯上的C原子、N原子、0原子的吸附能相比较于吸附在Au／silicene基底上吸 附能降低了。同时我们还发现硅烯的能带结构以及带隙宽度都可以通过表面吸 附不同的非金属原子来进行调制。在现实生活中，人们能够依据不同的需求来 比较合适的原子吸附在硅烯的表面，用表面原子吸附的办法来调控硅烯的能带 结构，获得我们理想中的可控性能比较好的半导体器件。 关键词：二维晶体材料硅烯物理吸附化学吸附金属性 万方数据 △坠!堕!盟 △坠!堕!盟 ．—— Abstract This paper studied the physical properties of silicene theoretically with the method of first．principles density functional theory．By using the VASP software，the properties of adsorption of CO，02，C and N on silicene and Au-silicone studied， the impacts of the adsorption ofAu on the silicene on its activity given． we found that the CO adsorb directly on silicene by physical adsorption，CO and Si atom become bond difficultly；the CO molecules adSOrb on Au／silicene substrate by chemical adsorption．the C atom in CO combines with Si atom by covalent bond． We also found that the adsorption of 02 molecules directly on silicene is a chemical adsorption；the adsorption of 02 molecules on Au／silicene substrate is chemical adsorption．but the adsorption intensity reduced a lot．In short，by compareing CO，02 directly adsorption silicene with adsorption on the Au／silicene basement，we found that the CO can not adsorb on the silicene，but adsorbed on the Au／silicene substrate．This shows that Au atoms can increase the adsorption energy of the surface．making some atoms which can not be adsorbed adsorption on tIle Au／silicene surface，such as CO．We found that Au／silicene is feasible as high activity catalyst as CO oxides，can open up a new road of low temperature oxide catalytic CO． In addition，The calculation found that the adsorption energy of three nonmetal atoms C，N，O on silicene reduced a lot as comparison with those atoms on Au／silicene substrate．This shows that the non-metal atoms C，N，0 and Si acquke electronics readily。and at this time silicene and C，N，O atoms，effect respectively， became stronger covalent bond．Meanwhile C，N，O atoms of three nonmetal most stable adsorption site