典型文献
First Principles Study of Atomic Adsorption on(111)and(100)Surfaces of Iridium
文献摘要：
We have investigated the adsorption of nine different adatoms on the(111)and(100)surfaces of Iridium(Ir)using first principles density functional theory.The study explores surface functionalization of Ir which would provide important information for further study of its functionality in catalysis and other surface applications.The adsorption energy,stable ge-ometry,density of states and magnetic moment are some of the physical quantities of our interest.The study reveals that the three-/four-fold hollow site is energetically the most favorable adsorption site on the(111)/(100)surface of Ir.The investigation on a wide range of coverages(from 0.04 to 1 monolayer)reveals the strong coverage dependence of adsorption energy of the adsorbate atoms.The adsorption energy is found to increase as the coverage increases,implying a repulsive interaction between the adsorbates.Strong hybridization between the adsorbates and the substrate electronic states is revealed to impact the adsorp-tion,while the magnetic moment of the adsorbates is found to be suppressed.The Bader analysis reveals significant amount of charge transfers between the adsorbate atoms and the substrate.The binding of adsorbate atoms on the(100)surface is observed to be moderately stronger as compared to that on the(111)surface.
文献关键词：
中图分类号：
作者姓名：
Kumneger Tadele;Qin-fang Zhang
作者机构：
School of Materials Science and Engineering,Yancheng Institute of Technology,Yancheng 224051,China;Applied Physics,School of Applied Natural Science,Adama Science and Technology University,P.O.Box 1888,Adama,Ethiopia
文献出处：
引用格式：
[1]Kumneger Tadele;Qin-fang Zhang-.First Principles Study of Atomic Adsorption on(111)and(100)Surfaces of Iridium)[J].化学物理学报（英文版）,2022(06):916-926
A类：
adsorbates
B类：
First,Principles,Study,Atomic,Adsorption,Surfaces,Iridium,We,have,investigated,adsorption,nine,different,adatoms,surfaces,using,first,principles,density,theory,study,explores,functionalization,which,would,provide,important,information,further,its,functionality,catalysis,other,applications,energy,stable,ometry,states,magnetic,moment,some,physical,quantities,interest,reveals,that,three,four,fold,hollow,site,energetically,most,favorable,investigation,wide,range,coverages,from,monolayer,dependence,found,increases,implying,repulsive,interaction,between,Strong,hybridization,substrate,electronic,revealed,impact,while,suppressed,Bader,analysis,significant,amount,charge,transfers,binding,observed,moderately,stronger,compared
AB值：
0.504912
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