Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
 

Summary: Quantum nuclear effects on the location of hydrogen above and below the palladium
(100) surface
Changjun Zhang, Angelos Michaelides
London Centre for Nanotechnology and Department of Chemistry, University College London, London, WC1H 0AH, UK
a b s t r a c ta r t i c l e i n f o
Article history:
Received 12 October 2010
Accepted 4 January 2011
Available online 26 January 2011
Keywords:
Density functional calculation
Quantum effect
Path-integral
Palladium
Hydrogen
We report ab initio path integral molecular dynamics simulations of hydrogen and deuterium adsorbed on
and absorbed in the Pd(100) surface at 100 K. Significant quantum nuclear effects are found by comparing
with conventional ab initio molecular dynamics simulations with classical nuclei. For on-surface adsorption,
hydrogen resides higher above the surface when quantum nuclear effects are included, an effect which brings
the computed height into better agreement with experimental measurements. For sub-surface absorption,

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry