Interface structure of Ag(111)/SnO_(2)(200)composite material studied by density functional theory

作     者：FENG Jing CHEN JingChao XIAO Bing YU Jie 

作者机构：Key Laboratory of Advanced Materials of Precious-Nonferrous MetalsMinistry of Education of Chinaand Key Laboratory of Advanced Materials of Yunnan ProvinceKunming University of Science and TechnologyKunming 650093China School of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049China 

出 版 物：《Science China(Technological Sciences)》 (中国科学（技术科学英文版）)

年 卷 期：2009年第52卷第5期

页      面：1258-1263页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：Supported by the National Natural Science Foundation of China(Grant No.2008CB617609) the Natural Science Foundation of Yunnan Province(Grant No.2006E003Z) Science Innovation Foundation of Kunming University of Science and Technology 

主　　题：electric contact material reactive synthesis interface energy structure relaxation electron structure Ab initio 

摘      要：Electric contact material of Ag/SnO2 was successfully synthesized by in situ process *** in-terface structure was characterized by high-resolution transmission electron microscopy(HTEM) and simulated at atomic scale on *** mean-square displacements of atoms near the interface were calculated,and the results showed that near the interface both Ag side and SnO2 were mis-matched and this effect decays rapidly far from the *** inspecting the calculated density of states(DOS),we found that the electric-conductivity of this composite material was decreased because of the localized 4d and 2p electrons of Ag and O near the Fermi surface,*** density changed acutely across the interface,so that there was no extra compound precipitated.A mi-cro-electric field also formed in the whole material due to the interface structure,and this may affect the electron conduction and the related electric-conductivity of the *** is found that the interface cohesive energy of Ag(111)/SnO2(200) was-3.50 J/m2,which is higher than the experimental results.