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Introduction 3 1 Theoretical tools 11
 

Summary: Contents
Introduction 3
1 Theoretical tools 11
1.1 Density functional theory . . . . . . . . . . . . . . . . . . . . . . . . . 12
1.1.1 Local Density Approximation . . . . . . . . . . . . . . . . . . 14
1.2 Infinite (periodic) systems . . . . . . . . . . . . . . . . . . . . . . . . 15
1.3 Surfaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
1.4 Plane­Wave Pseudopotential Method . . . . . . . . . . . . . . . . . . 17
1.4.1 Separable (Kleinman & Bylander) pseudopotentials . . . . . . 20
1.4.2 Ultra­Soft (Vanderbilt) pseudopotentials . . . . . . . . . . . . 21
1.5 Forces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
2 Results 23
2.1 Rhodium bulk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
2.2 Molecular oxygen and carbon­monoxide . . . . . . . . . . . . . . . . . 25
2.3 Clean Rh(110) and Rh(001) surfaces . . . . . . . . . . . . . . . . . . 26
2.4 The structure and phase stability of CO on Rh(110) . . . . . . . . . . 28
2.4.1 Structural analysis . . . . . . . . . . . . . . . . . . . . . . . . 30
2.4.2 Finite­temperature properties . . . . . . . . . . . . . . . . . . 34
2.5 The reconstruction of Rh(001) upon O adsorption . . . . . . . . . . . 40
2.5.1 Structural properties . . . . . . . . . . . . . . . . . . . . . . . 45

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences