Position: Home > Articles > First principles study of the Au adsorbed on the ZnO polar surfaces
Journal of Henan Institute of Science and Technology(Natural Science Edition)
2011,39
(4)
63-67
Au与ZnO极性表面相互作用的第一原理计算
作 者：
韩红梅;姚文韬
单 位：
河南科技学院;新乡市起重设备厂责任有限公司
关键词：
极性表面;第一原理;ZnO;Au
摘 要：
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.
译 名：
First principles study of the Au adsorbed on the ZnO polar surfaces
作 者：
Han Hongmei1,Yao Wentao2(1.Henan Institute of Science and Technology,Xinxiang 453003,China;2.Xinxiang Hoisting Equipment Factory Co.Ltd,Xinxiang 453000)
关键词：
polar surfaces,first-principles,ZnO,Au
摘 要：
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.
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