Title of article
Comparative theory of missing-row reconstructions: Pt{1 1 0}, Pt{2 1 1} and Pt{3 1 1}
Author/Authors
Jenkins، نويسنده , , S.J and Petersen، نويسنده , , M.A. and KING، نويسنده , , D.A، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2001
Pages
7
From page
159
To page
165
Abstract
First principles pseudopotential density functional calculations have been performed to ascertain the surface energy difference between (1×1) and missing-row (1×2) reconstructions on the Pt{1 1 0}, Pt{2 1 1} and Pt{3 1 1} surfaces. The missing-row reconstruction is found to be favourable on the {1 1 0} surface, with a restructuring energy of 0.10 eV per (1×1) cell, and unfavourable on the {2 1 1} surface, as expected. The previously proposed missing-row reconstruction on the {3 1 1} surface is found to be favourable, with a reconstruction energy of 0.02 eV per (1×1) cell, in good agreement with recent calorimetric measurements.
Keywords
Stepped single crystal surfaces , Metallic surfaces , Low index single crystal surfaces , Surface relaxation and reconstruction , Platinum , Density functional calculations
Journal title
Surface Science
Serial Year
2001
Journal title
Surface Science
Record number
1690603
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