Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Home
Search
Quick Search
Advanced
Fulltext
Browse
Collections
Persons
My eDoc
Session History
Login
Name:
Password:
Documentation
Help
Support Wiki
Direct access to
document ID:


          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



  history
ID: 502392.0, Fritz-Haber-Institut / Theory
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory
Authors:Havu, Paula; Blum, Volker; Havu, Ville; Rinke, Patrick; Scheffler, Matthias
Language:English
Date of Publication (YYYY-MM-DD):2010-10-25
Title of Journal:Physical Review B
Journal Abbrev.:Phys.Rev. B
Volume:82
Sequence Number of Article:161418(R)
Copyright:The American Physical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many
nanostructure, catalytic, and electrochemical applications. Remarkably, some significant questions regarding
their structural energies remain even today, specifically for the large-scale quasihexagonally reconstructed
(100) surfaces: rather dissimilar reconstruction energies for Au and Pt in available experiments and experiment
and theory do not match for Pt. We here show by all-electron density functional theory that only large enough “(5 Χ N)” approximant supercells capture the qualitative reconstruction energy trend between Au(100) and
Pt(100), in contrast to what is often done in the theoretical literature. Their magnitudes are then in fact similar
and closer to the measured value for Pt(100); our calculations achieve excellent agreement with known
geometric characteristics and provide direct evidence for the electronic reconstruction driving force.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut
External Affiliations:Department of Applied Physics, Aalto University, Helsinki, Finland
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevB.82.161418 [Open Access CC BY 3.0]
URL:http://www.fhi-berlin.mpg.de/th/ [For a reprint please contact THsecretary@fhi-berlin.mpg.de]
Full Text:
You have privileges to view the following file(s):
PRB-82-161418-2010.pdf  [424,00 Kb]   
 
The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.