Detailed features of the surface electronic states of K/Cu(111) by density functional theory

被引：5
|
作者：
Achilli, S. [1 ]
Trioni, M. I. [2 ,3 ]
Brivio, G. P. [1 ]
机构：
[1] Univ Milano Bicocca, Dipartimento Sci Mat, ETSF, CNISM, I-20125 Milan, Italy
[2] UdR Milano Bicocca, CNISM, I-20125 Milan, Italy
[3] UdR Milano Bicocca, INFM, CNR, I-20125 Milan, Italy
来源：
PHYSICAL REVIEW B | 2010年 / 81卷 / 16期
关键词：
CU(111) SURFACE; METAL-SURFACE; ALKALI-METALS; IMAGE STATES; ADSORPTION; DYNAMICS; NA; CHEMISORPTION; OVERLAYERS; POTASSIUM;
D O I：
10.1103/PhysRevB.81.165444
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The surface states generated by the adsorption of a full monolayer of K on Cu(111) are obtained by the embedding method within density functional theory. Their energy dependence is accounted for as function of the surface parallel wave vector and is connected to the spatial distribution of the electronic charge computed at special points in the two-dimensional Brillouin zone. Thanks to the description of a truly semi-infinite substrate within the adopted framework, the elastic linewidth of the surface states is determined with great accuracy and is shown to reflect the different degrees of hybridization of such states with the surface projected bulk bands.
引用
收藏
页数：6
相关论文
共 50 条
  • [1] Hydrazine network on Cu(111) surface: A Density Functional Theory approach
    Tafreshi, Saeedeh S.
    Roldan, Alberto
    de Leeuw, Nora H.
    SURFACE SCIENCE, 2015, 637 : 140 - 148
  • [2] Dissociative Adsorption of Methanethiol on Cu(111) Surface: a Density Functional Theory Study
    Fan Xiao-Li
    Liu Yan
    Du Xiu-Juan
    Liu Chong
    Zhang Chao
    ACTA PHYSICO-CHIMICA SINICA, 2013, 29 (02) : 263 - 270
  • [3] Methane dissociation on Pt(111), Ir(111) and PtIr(111) surface: A density functional theory study
    Qi, Qiuhong
    Wang, Xiujun
    Chen, Li
    Li, Baitao
    APPLIED SURFACE SCIENCE, 2013, 284 : 784 - 791
  • [4] Density Functional Theory Studies on the Adsorption of Methanethiol Molecule on Au(111) Surface at Different Coverage
    Ran Runxin
    Fan Xiaoli
    Liu Yan
    Yang Yongliang
    ACTA CHIMICA SINICA, 2013, 71 (05) : 829 - 836
  • [5] Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study
    Altarawneh, Mohammednoor
    Radny, Marian W.
    Smith, Phillip V.
    Mackie, John C.
    Kennedy, Eric M.
    Dlugogorski, Bogdan Z.
    APPLIED SURFACE SCIENCE, 2008, 254 (14) : 4218 - 4224
  • [6] CO adsorption on the Cu(111) surface: A density functional study
    Neef, M
    Doll, K
    SURFACE SCIENCE, 2006, 600 (05) : 1085 - 1092
  • [7] Surface structures of atomic hydrogen adsorbed on Cu(111) surface studied by density-functional-theory calculations
    Luo, M. F.
    Hu, G. R.
    Lee, M. H.
    SURFACE SCIENCE, 2007, 601 (06) : 1461 - 1466
  • [8] Density functional theory investigation of CN on Cu(111), Ni(111) and Ni(100)
    Harrison, MJ
    Woodruff, DP
    Robinson, J
    SURFACE SCIENCE, 2006, 600 (02) : 340 - 347
  • [9] Diindenoperylene adsorption on Cu(111) studied with density-functional theory
    Aldahhak, H.
    Rauls, E.
    Schmidt, W. G.
    SURFACE SCIENCE, 2015, 641 : 260 - 265
  • [10] Coadsorption of CO and NO on the Cu2O(111) surface: A periodic density functional theory study
    Sun, Bao-Zhen
    Chen, Wen-Kai
    Xu, Yi-Jun
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (17)
12345