Structure of the methylthiolate monolayer on Ag (111): The role of substrate vacancies

被引：5
|
作者：
Abufager, P. N. [1 ,2 ]
Soria, L. Alvarez [3 ,4 ]
Martiarena, M. L. [3 ,4 ]
Reuter, K. [5 ]
Busnengo, H. F. [1 ,2 ]
机构：
[1] Univ Nacl Rosario, Lab Colis Atom, Fac Ciencias Exactas Ingn & Agrimensura, RA-2000 Rosario, Santa Fe, Argentina
[2] Consejo Nacl Invest Cient & Tecn CONICET, Inst Fis Rosario, RA-2000 Rosario, Santa Fe, Argentina
[3] Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina
[4] Inst Balseiro, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina
[5] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 503卷 / 1-3期
关键词：
SELF-ASSEMBLED MONOLAYERS; SCANNING-TUNNELING-MICROSCOPY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ULTRASOFT PSEUDOPOTENTIALS; INDUCED RECONSTRUCTION; ROOM-TEMPERATURE; BASIS-SET; AU(111);
D O I：
10.1016/j.cplett.2011.01.002
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We use Density-Functional Theory to investigate the structure and stability of a methylthiolate self-assembled monolayer (SAM) on Ag (111). Focusing on the role of substrate vacancies, we indeed find various structures with a reduced Ag-atom density in the outermost substrate layer that are significantly more stable than an unreconstructed SAM/substrate interface. The most stable structure exhibits a very small rumpling of the methylthiolate layer and a mean height of the anchoring S atoms above the surface that are both in excellent agreement with experiment. Previously reported discrepancies thus result from an insufficient configurational screening. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码：71 / 74
页数：4
相关论文
共 50 条
  • [31] High anisotropic inserted dendritic growth during first stage of Zn monolayer deposition on Ag(111) substrate
    Maradj, Hicham
    Rochdi, Nabil
    Ealet, Benedicte
    Vizzini, Sebastien
    Biberian, Jean-Paul
    Aufray, Bernard
    Jamgotchian, Haik
    SURFACES AND INTERFACES, 2021, 25
  • [32] Reducing the critical thickness of epitaxial Ag film on the Si(111) substrate by introducing a monolayer Al buffer layer
    Tang, Zhe
    Teng, Jing
    Jiang, Ying
    Jia, JinFeng
    Guo, Jiandong
    Wu, Kehui
    JOURNAL OF APPLIED PHYSICS, 2007, 102 (05)
  • [33] TOPOLOGY OF A AG MONOLAYER ON A CU(111) SUBSTRATE - A TIGHT-BINDING QUENCHED MOLECULAR-DYNAMICS STUDY
    MOTTET, C
    TREGLIA, G
    LEGRAND, B
    SURFACE SCIENCE, 1993, 287 (pt A) : 476 - 481
  • [34] Electronic structure of the 4 x 4 silicene monolayer on semi-infinite Ag(111)
    Ishida, H.
    Hamamoto, Y.
    Morikawa, Y.
    Minamitani, E.
    Arafune, R.
    Takagi, N.
    NEW JOURNAL OF PHYSICS, 2015, 17
  • [35] Effect of charge transfer on the geometric structure of a C70 monolayer on the surface of Ag(111)
    Wang, Peng
    Zhang, Han-Jie
    Li, Yan-Jun
    Sheng, Chun-Qi
    Shen, Ying
    Li, Hai-Yang
    Bao, Shi-Ning
    Li, Hong-Nian
    PHYSICAL REVIEW B, 2012, 85 (20):
  • [36] Structure of NO dimer monolayer on Rh(111)
    Wu, T. Q.
    Zhu, P.
    Jiao, Z. W.
    Wang, X. Y.
    Luo, H. L.
    APPLIED SURFACE SCIENCE, 2012, 263 : 502 - 507
  • [37] Revealing the 120° Antiferromagnetic Neel Structure in Real Space: One Monolayer Mn on Ag(111)
    Gao, C. L.
    Wulfhekel, W.
    Kirschner, J.
    PHYSICAL REVIEW LETTERS, 2008, 101 (26)
  • [38] Lifetime and energy of the 2Πg shape resonance of N2 adsorbed on Ag(111): the role of the substrate electronic structure
    Univ of Maryland Baltimore County, Baltimore, United States
    Surf Sci, 1-2 (67-79):
  • [39] ELECTRONIC-PROPERTIES OF A MONOLAYER OF THALLIUM DEPOSITED ON AG(111)
    LEIVA, E
    SURFACE SCIENCE, 1995, 335 (1-3) : 83 - 90
  • [40] MONOLAYER STRUCTURES OF KR AND XE ON AG(111) AND CU(211)
    ROBERTS, RH
    PRITCHARD, J
    SURFACE SCIENCE, 1976, 54 (03) : 687 - 691
12345