Atomic and electronic structures of Si(111)-(√3x √3)R30°-Au and (6 x 6)-Au surfaces

被引:5
|
作者
Patterson, C. H. [1 ]
机构
[1] Univ Dublin Trinity Coll, Sch Phys, Dublin 2, Ireland
基金
爱尔兰科学基金会;
关键词
Si(111)-Au; domain wall; STM; density functional theory; surface state; SCANNING-TUNNELING-MICROSCOPY; AU-INDUCED RECONSTRUCTIONS; AB-INITIO; SI(111); DIFFRACTION; AU/SI(111); SPECTROSCOPY; TRANSITION; CODE; 6X6;
D O I
10.1088/0953-8984/27/47/475001
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Si(1 1 1)-Au surfaces with around one monolayer of Au exhibit many ordered structures and structures containing disordered domain walls. Hybrid density functional theory (DFT) calculations presented here reveal the origin of these complex structures and tendency to form domain walls. The conjugate honeycomb chain trimer (CHCT) structure of the root 3-Au phase contains Si atoms with non-bonding surface states which can bind Au atoms in pairs in interstices of the CHCT structure and make this surface metallic. Si adatoms adsorbed on the root 3-Au surface induce a gapped surface through interaction with the non-bonding states. Adsorption of extra Au atoms in interstitial sites of the root 3-Au surface is stabilized by interaction with the non-bonding orbitals and leads to higher coverage ordered structures including the (6x6)-Au phase. Extra Au atoms bound in interstitial sites of the root 3-Au surface result in top layer Si atoms with an SiAu4 butterfly wing configuration. The structure of a (6x6)-Au phase, whose in-plane top atomic layer positions were previously determined by an electron holography technique (Grozea et al 1998 Surf. Sci. 418 32), is calculated using total energy minimization. The Patterson function for this structure is calculated and is in good agreement with data from an in-plane x-ray diffraction study (Dornisch et al 1991 Phys. Rev. B 44 11221). Filled and empty state scanning tunneling microscopy (STM) images are calculated for domain walls and the (6x6)-Au structure. The (6x6)-Au phase is 2D chiral and this is evident in computed and actual STM images. (6x6)-Au and domain wall structures contain the SiAu4 motif with a butterfly wing shape. Chemical bonding within the Si-Au top layers of the root 3-Au and (6x6)-Au surfaces is analyzed and an explanation for the SiAu4 motif structure is given.
引用
收藏
页数:12
相关论文
共 50 条
  • [31] Investigation of the (√3X√3)R30° Sb/Si(111) structure by means of X-ray photoelectron diffraction
    Westphal, C
    Schürmann, M
    Dreiner, S
    Zacharias, H
    [J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2001, 114 : 437 - 442
  • [32] The structure of methylthiolate and ethylthiolate monolayers on Au(111): Absence of the (√3 x √3)R30° phase
    Tang, Lin
    Li, Fangsen
    Zhou, Wancheng
    Guo, Quanmin
    [J]. SURFACE SCIENCE, 2012, 606 (5-6) : L31 - L35
  • [33] Atomic and Electronic Structures of a Fullerene Molecule on a Ag/Si(111)√3x√3 Surface
    Jeong, Sukmin
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2010, 79 (07)
  • [34] Structural study of Si(111)(2√3 x 3√3)R30°-Sn surfaces
    Ichikawa, T
    Cho, K
    [J]. JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 2003, 42 (08): : 5239 - 5245
  • [35] Scanning tunneling microscope induced nanostructuring of a Si(111)/Ag(√3x√3)R30° surface
    Riehl-Chudoba, M
    Richter, W
    Gasparov, VA
    [J]. JOURNAL OF APPLIED PHYSICS, 1998, 83 (05) : 2500 - 2503
  • [36] √3x√3 R30°→3x3 distortion on the C/Si(111) surface -: art. no. 241307
    Profeta, G
    Ottaviano, L
    Continenza, A
    [J]. PHYSICAL REVIEW B, 2004, 69 (24): : 241307 - 1
  • [37] Substitutional adsorption geometry for Pb(111)-(√3x√3)R30°-K
    Pan, FM
    Caragiu, M
    Ferralis, N
    Diehl, RD
    [J]. SURFACE SCIENCE, 2006, 600 (03) : 537 - 541
  • [38] Surface diffusion of Pb single adatoms on the Si(111)-(√3x√3)R30°- Pb system
    Brihuega, I.
    Ugeda, M. M.
    Gomez-Rodriguez, J. M.
    [J]. PHYSICAL REVIEW B, 2007, 76 (03)
  • [39] Electronic structure of Sn/Si(111)-(√3x√3)R30° as a function of Sn coverage -: art. no. 235332
    Lobo, J
    Tejeda, A
    Mugarza, A
    Michel, EG
    [J]. PHYSICAL REVIEW B, 2003, 68 (23)
  • [40] Morphology, structure, and electronic properties of Ce@C82 films on Ag:Si(111)-(√3x√3)R30°
    Wang, L
    Schulte, K
    Woolley, RAJ
    Kanai, M
    Dennis, TJS
    Purton, J
    Patel, S
    Gorovikov, S
    Dhanak, VR
    Smith, EF
    Cowie, BCC
    Moriarty, P
    [J]. SURFACE SCIENCE, 2004, 564 (1-3) : 156 - 164