Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: aFirst-Principles Study  

作　　者：LUO Xiao-Feng FANG Chao LI Xin LAI Wen-Sheng SUN Li-Feng LIANG Tong-Xiang 罗小丰;房超;李炘;赖文生;孙立风;梁彤祥(Advanced Material Laboratory,School of Materials Science and Engineering,Tsinghua University,Beijing 100084;Beijing Key Laboratory of Fine Ceramics,Institute of Nuclear and New Energy Technology,Tsinghua University,Beijing 100084)

机构地区：[1]Advanced Material Laboratory,School of Materials Science and Engineering,Tsinghua University,Beijing 100084 [2]Beijing Key Laboratory of Fine Ceramics,Institute of Nuclear and New Energy Technology,Tsinghua University,Beijing 100084

出　　处：《Chinese Physics Letters》2013年第6期169-173,共5页中国物理快报（英文版）

基　　金：Supported by the National Science and Technology Major Project of China under Grant No 2008ZX06901;the National Natural Science Foundation of China under Grant No 50871057;the Independent Research and Development Fund of Tsinghua University under Grant No 20111080982;the Beijing Key Lab of Fine Ceramics Opening Fund under Grant No 2012200110.

摘　　要：The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation(GGA)and local density approximation(LDA)pseudo-potentials.It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV(GGA),while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero(GGA)and 0.45 eV(LDA).Electronic structure analysis reveals that Sr donates its partial electrons of the 4𝑝and 5𝑠states to the graphite substrate,while Ag on graphite is a physical adsorption without any electron transfer.

关 键 词：ADSORPTION APPROXIMATION ADSORPTION 

分 类 号：O64[理学—物理化学]