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@string{ss = {Surf. Sci.}} |
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@article{Monkhorst:1976, |
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Author = {Monkhorst, Hendrik J. and Pack, James D.}, |
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Date-Added = {2012-12-14 02:25:00 +0000}, |
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Date-Modified = {2012-12-14 02:25:11 +0000}, |
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Doi = {10.1103/PhysRevB.13.5188}, |
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Issue = {12}, |
| 82 |
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Journal = {Phys. Rev. B}, |
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Month = {Jun}, |
| 84 |
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Pages = {5188--5192}, |
| 85 |
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Publisher = {American Physical Society}, |
| 86 |
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Title = {Special points for Brillouin-zone integrations}, |
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Url = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}, |
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Volume = {13}, |
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Year = {1976}, |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.13.5188}} |
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@article{Perdew_GGA, |
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Author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias}, |
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Date-Added = {2012-12-14 01:59:04 +0000}, |
| 96 |
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Date-Modified = {2012-12-14 01:59:12 +0000}, |
| 97 |
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Doi = {10.1103/PhysRevLett.77.3865}, |
| 98 |
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Issue = {18}, |
| 99 |
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Journal = {Phys. Rev. Lett.}, |
| 100 |
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Month = {Oct}, |
| 101 |
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Pages = {3865--3868}, |
| 102 |
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Publisher = {American Physical Society}, |
| 103 |
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Title = {Generalized Gradient Approximation Made Simple}, |
| 104 |
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Url = {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865}, |
| 105 |
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Volume = {77}, |
| 106 |
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Year = {1996}, |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865}, |
| 108 |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.77.3865}} |
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@article{RRKJ_PP, |
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Author = {Rappe, Andrew M. and Rabe, Karin M. and Kaxiras, Efthimios and Joannopoulos, J. D.}, |
| 112 |
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Date-Added = {2012-12-14 01:39:59 +0000}, |
| 113 |
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Date-Modified = {2012-12-14 01:40:21 +0000}, |
| 114 |
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Doi = {10.1103/PhysRevB.41.1227}, |
| 115 |
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Issue = {2}, |
| 116 |
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Journal = {Phys. Rev. B}, |
| 117 |
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Month = {Jan}, |
| 118 |
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Pages = {1227--1230}, |
| 119 |
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Publisher = {American Physical Society}, |
| 120 |
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Title = {Optimized pseudopotentials}, |
| 121 |
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Url = {http://link.aps.org/doi/10.1103/PhysRevB.41.1227}, |
| 122 |
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Volume = {41}, |
| 123 |
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Year = {1990}, |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.41.1227}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.41.1227}} |
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@article{QE-2009, |
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Author = {Paolo Giannozzi and Stefano Baroni and Nicola Bonini and Matteo Calandra and Roberto Car and Carlo Cavazzoni and Davide Ceresoli and Guido L Chiarotti and Matteo Cococcioni and Ismaila Dabo and Andrea {Dal Corso} and Stefano de Gironcoli and Stefano Fabris and Guido Fratesi and Ralph Gebauer and Uwe Gerstmann and Christos Gougoussis and Anton Kokalj and Michele Lazzeri and Layla Martin-Samos and Nicola Marzari and Francesco Mauri and Riccardo Mazzarello and Stefano Paolini and Alfredo Pasquarello and Lorenzo Paulatto and Carlo Sbraccia and Sandro Scandolo and Gabriele Sclauzero and Ari P Seitsonen and Alexander Smogunov and Paolo Umari and Renata M Wentzcovitch}, |
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Date-Added = {2012-12-14 01:34:50 +0000}, |
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Date-Modified = {2012-12-14 01:34:50 +0000}, |
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Journal = {Journal of Physics: Condensed Matter}, |
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Number = {39}, |
| 133 |
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Pages = {395502 (19pp)}, |
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Title = {QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, |
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Url = {http://www.quantum-espresso.org}, |
| 136 |
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Volume = {21}, |
| 137 |
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Year = {2009}, |
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Bdsk-Url-1 = {http://www.quantum-espresso.org}} |
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@article{Deshlahra:2012, |
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Author = {P. Deshlahra and J. Conway and E. E. Wolf and W. F. Schneider}, |
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Date-Added = {2012-12-13 20:31:25 +0000}, |
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Z9 = {3909}, |
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Zb = {17}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}} |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}, |
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@article{doi:10.1126/science.1182122, |
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Abstract = {Stepped single-crystal surfaces are viewed as models of real catalysts, which consist of small metal particles exposing a large number of low-coordination sites. We found that stepped platinum (Pt) surfaces can undergo extensive and reversible restructuring when exposed to carbon monoxide (CO) at pressures above 0.1 torr. Scanning tunneling microscopy and photoelectron spectroscopy studies under gaseous environments near ambient pressure at room temperature revealed that as the CO surface coverage approaches 100%, the originally flat terraces of (557) and (332) oriented Pt crystals break up into nanometer-sized clusters and revert to the initial morphology after pumping out the CO gas. Density functional theory calculations provide a rationale for the observations whereby the creation of increased concentrations of low-coordination Pt edge sites in the formed nanoclusters relieves the strong CO-CO repulsion in the highly compressed adsorbate film. This restructuring phenomenon has important implications for heterogeneous catalytic reactions.}, |
