摘要
采用基于密度泛函理论的CASTEP程序和超晶胞模型,用LDA近似方法对CeO2晶胞及其表面结构进行了优化计算。在优化的CeO2晶胞上,计算了CeO2(111)、(110)和(100)不同终端六个表面的原子和电子结构.通过对表面相对能和电子态密度的分析,发现以桥氧为端面的CeO2(111)面的表面能为1.00 J/m2,其电子态密度图与体相的相似,是CeO2最稳定表面。
The bulk and surface structures of ceria were systematically studied using density functional theory （DFF） within the local density approximation （LDA） by Cambridge Sequential Total Energy Package （CASTEP） and periodical slab model. Based on the optimized lattice constant of eeria, the electronic structures of bulk ceria were analyzed in de- tail. Six different periodic slab models with different terminations of CeO2 （111 ）, （110） and（100） surface were system- atically optimized. The corresponding total energies, surface energies and electronic density of states （DOS） were calculated and compared. It was found that the CeO2 （ 111 ） - br - O slab model with bridged oxygen termination was the most stable model for its lowest surface energy （ 1.00 J/m^2） .
出处
《广州化工》
CAS
2013年第1期22-25,34,共5页
GuangZhou Chemical Industry
基金
金华市科技计划项目(2009-1-143)
关键词
密度泛函理论
二氧化铈
表面结构
表面能
电子态密度
density functional theory
ceria
surface structure
surface energy
density of states
