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Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces

Solares, Santiago D. and Dasgupta, Siddharth and Schultz, Peter A. and Kim, Yong-Hoon and Musgrave, Charles B. and Goddard, William A. (2005) Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces. Langmuir, 21 (26). pp. 12404-12414. ISSN 0743-7463. doi:10.1021/la052029s.

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We report the structures and energies from first principles density functional calculations of 12 different reconstructed (111) surfaces of silicon, including the 3 × 3 to 9 × 9 dimer−adatom−stacking fault (DAS) structures. These calculations used the Perdew−Burke−Ernzerhof generalized gradient approximation of density functional theory and Gaussian basis functions. We considered fully periodic slabs of various thicknesses. We find that the most stable surface is the DAS 7 × 7 structure, with a surface energy of 1.044 eV/1 × 1 cell (1310 dyn/cm). To analyze the origins of the stability of these systems and to predict energetics for more complex, less-ordered systems, we develop a model in which the surface energy is partitioned into contributions from seven different types of atom environments. This analysis is used to predict the surface energy of larger DAS structures (including their asymptotic behavior for very large unit cells) and to study the energetics of the sequential size change (SSC) model proposed by Shimada and Tochihara for the observed dynamical reconstruction of the Si(111) 1 × 1 structure. We obtain an energy barrier at the 2 × 2 cell size and confirm that the 7 × 7 regular stage of the SSC model (corresponding to the DAS 7 × 7 reconstruction) provides the highest energy reduction per unit cell with respect to the unreconstructed Si(111) 1 × 1 surface.

Item Type:Article
Related URLs:
URLURL TypeDescription
Solares, Santiago D.0000-0003-0895-8160
Dasgupta, Siddharth0000-0002-9161-7457
Schultz, Peter A.0000-0002-0179-9710
Kim, Yong-Hoon0000-0001-5209-4908
Musgrave, Charles B.0000-0002-5732-3180
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2005 American Chemical Society Received July 26, 2005. In Final Form: September 20, 2005 This research was partially supported by the Microelectronics Advanced Research Corporation (MARCO) and its Focus Center on Function Engineered NanoArchitectonics (FENA). Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000. We also acknowledge the contributions of Dr. Adri van Duin in discussions regarding the ReaxFF reactive force field and of Dr. Mario Blanco in compiling the structures and force field files from previous research in our group and in useful discussions throughout the project.
Funding AgencyGrant Number
Microelectronics Advanced Research Corporation (MARCO)UNSPECIFIED
Department of Energy (DOE)DE-AC04-94AL85000
Focus Center on Function Engineered NanoArchitectonics (FENA)UNSPECIFIED
Issue or Number:26
Record Number:CaltechAUTHORS:20160920-130025350
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70468
Deposited By: Donna Wrublewski
Deposited On:20 Sep 2016 21:32
Last Modified:11 Nov 2021 04:29

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