Au与ZnO极性表面相互作用的第一原理计算

采用第一原理研究了Au在ZnO两个极性表面（0001）-Zn和（0001）-O的吸附,分析了单层Au吸附在ZnO极性表面上的态密度和吸附构型.计算结果表明：ZnO极性表面上单层Au吸附层能提高Zn原子在（0001）-Zn和（0001）-O面上的吸附能分别0.41 eV/原子和0.42 eV/原子;同时Au吸附层又比Zn吸附层更加活跃,总能计算可以看出Au处于顶端的构型比Au扩散构型更加稳定,使得Au恒处于顶端,很好的解释了Au在ZnO纳米结构生长过程中充当表面活性剂的角色.理论计算与实验中发现Au颗粒总是在生长出的纳米结构的末端这一现象吻合很好.

First principles study of the Au adsorbed on the ZnO polar surfaces

First-principles calculation are performed to study the adsorption of Au on ZnO two polar surfaces（0001）-Zn and（0001）-O,the density of states（DOS） and atomic structure of Au adsorbed on ZnO polar surfaces are examined.It is found that Au adlayer may enhance the adsorption energy of Zn on ZnO（0001）-Zn and（0001）-O polar surfaces 0.41eV/atom and 0.42eV/atom separately.Meanwhile,Au adlayer seems more active than Zn adlayer on ZnO,total energy calculations show that Au on-top geometry is energetically favorable than Au diffused geometry,which makes the Au atoms always stay on top and gives a good explanation for the Au acting as surfactant in the ZnO nanostructure growth-processing.Theoretical calculations accords well with the phenomenon found in experiment that Au particles only found at the end of the ZnO nanostructures during the growth process.