New structural model for the Si(331)-(12x1) surface reconstruction
(Result of the month 12/2009)

Understanding the structural and electronic properties of silicon surfaces at the atomic scale is of tremendous scientific and technological interest. The determination of the atomic structure requires the complementary role of different experimental and theoretical techniques and remains a formidable challenge. It took 26 years of combined efforts to solve the atomic structure of the famous Si(111)-(7x7) reconstruction. Surprisingly only a handful planar silicon surfaces with a stable reconstruction are known [1]. The reconstructed Si(331)-(12x1) surface is of particular importance since it is the only confirmed planar silicon surface with a stable reconstruction located between the (111) and (110) direction. Since its discovery more than 17 years ago several structural models containing dimers and adatoms as elementary structural building blocks have been proposed for Si(331)-(12x1). We recently revealed the presence of an additional building block on the Si(331)-(12x1) surface [2]. Using scanning tunnelling microscopy (STM) we were able to resolve for the first time rows of pentagon pairs running across the Si(331) surface. Combining STM, low-energy electron diffraction (LEED) and first-principles density functional theory (DFT) calculations, we have derived a consistent structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as essential structural building block.

LT-STM, image size: 6.3nm x 5.1nm, U=2.0 V, I=0.06 nA, T=77K
STM image of the Si(331)-(12x1) surface reconstruction showing silicon pentamers with unprecedented atomic resolution. The unit cell containing two silicon pentamers is indicated.
LT-STM, image size: 32nm x 40nm, U=2.0 V, I=0.06 nA, T=77K
Large scale STM topography of the annealed Si(331) surface showing the high quality of the surface. Besides the perfect long range order only a few local defects are present on the surface. The unit cell is also indicated.
Spectaleed, E=35 eV, T=77K
Low-energy electron diffraction pattern of the Si(331)-(12x1) surface reconstruction recorded at 35 eV beam energy.


Authors:
C. Battaglia (1), K. Gaál-Nagy (2), C. Monney (1), C. Didiot (1), E. F. Schwier (1), M. G. Garnier (1), G. Onida (2), P. Aebi (1)

Institutes:
(1) Institut de physique, Université de Neuchâtel, 2000 Neuchâtel, Switzerland
(2) Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Università di Milano, 20133 Milano, Italy

Publications:
C. Battaglia, K. Gaál-Nagy, C. Monney, C. Didiot, E. F: Schwier, M. G. Garnier, G. Onida, P. Aebi
Phys. Rev. Lett. 102, 066102 (2009)

 
This result has been obtained with :
LT STM

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