Direct-space analysis of the Si–Si bonding pattern in the π-bonded chain reconstructed Si(111)(2?×?1) surface |
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Authors: | F Cargnoni C Gatti |
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Institution: | (1) Dipartimento di Chimica Fisica ed Electrochimica, Università di Milano, via Golgi 19, 20133 Milan, Italy, IT;(2) Centro CNR per lo Studio delle Relazioni tra Struttura e Reattività Chimica, via Golgi 19, 20133 Milan, Italy, IT |
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Abstract: | Atomic and bond properties of silicon atoms in the buckled π-bonded chain reconstructed Si(111)(2 × 1) system were investigated
by applying the quantum theory of atoms in molecules to a number of wavefunctions from periodic ab initio calculations using
a slab model for the surface and geometries from experiment. Reconstruction involves much larger surface-cell charge distortions
than in the unrelaxed surface and drastic changes in the atomic polarizations of the surface layer atoms. The effect of buckling
is to largely differentiate the properties (charge, energy, volume, atomic polarizations) of the two unique atoms of each
surface layer. The direction of electronic charge transfer in the topmost chain (from the “up” to the “down” atom) was found
to be opposite to what was claimed previously. The π conjugation is not strictly localized along the topmost layer chains
(where it is also largely incomplete), but rather it extends over a 2D array of bonds between the topmost and the lower surface
layers.
Received: 19 July 2000 / Accepted: 2 October 2000 / Published online: 23 January 2001 |
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Keywords: | : Silicon surface reconstructions First principles calculations Electron density topology Chemical bond Surface-cell charge distortions |
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