Activation energies for quantum diffusion of hydrogen in metals and on metal surfaces using delocalized nuclei within the density-functional theory

Per G. Sundell, Göran Wahnström

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The quantum diffusion of hydrogen on the Cu(001) and in bulk Nb and Ta was studied using first-principles electronic-structure calculations. A direct density-functional calculation of the activation energy required to establish the quantum-mechanically delocalized hydrogen coincidence configuration and of the corresponding tunneling matrix element was also performed. A direct comparison can be made with nuclear magnetic resonance data for the two bulk systems. The results show an excellent agreement for both the coincidence energy and the tunneling matrix element.

Original languageEnglish
Article number157901
JournalPhysical Review Letters
Volume92
Issue number15
DOIs
Publication statusPublished - 16 Apr 2004

Fingerprint

metal surfaces
activation energy
density functional theory
nuclei
hydrogen
matrices
metals
electronic structure
nuclear magnetic resonance
configurations
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

@article{8af852db66b949c1a2684e826fc59080,
title = "Activation energies for quantum diffusion of hydrogen in metals and on metal surfaces using delocalized nuclei within the density-functional theory",
abstract = "The quantum diffusion of hydrogen on the Cu(001) and in bulk Nb and Ta was studied using first-principles electronic-structure calculations. A direct density-functional calculation of the activation energy required to establish the quantum-mechanically delocalized hydrogen coincidence configuration and of the corresponding tunneling matrix element was also performed. A direct comparison can be made with nuclear magnetic resonance data for the two bulk systems. The results show an excellent agreement for both the coincidence energy and the tunneling matrix element.",
author = "Sundell, {Per G.} and G{\"o}ran Wahnstr{\"o}m",
year = "2004",
month = "4",
day = "16",
doi = "10.1103/PhysRevLett.92.155901",
language = "English",
volume = "92",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "15",

}

TY - JOUR

T1 - Activation energies for quantum diffusion of hydrogen in metals and on metal surfaces using delocalized nuclei within the density-functional theory

AU - Sundell, Per G.

AU - Wahnström, Göran

PY - 2004/4/16

Y1 - 2004/4/16

N2 - The quantum diffusion of hydrogen on the Cu(001) and in bulk Nb and Ta was studied using first-principles electronic-structure calculations. A direct density-functional calculation of the activation energy required to establish the quantum-mechanically delocalized hydrogen coincidence configuration and of the corresponding tunneling matrix element was also performed. A direct comparison can be made with nuclear magnetic resonance data for the two bulk systems. The results show an excellent agreement for both the coincidence energy and the tunneling matrix element.

AB - The quantum diffusion of hydrogen on the Cu(001) and in bulk Nb and Ta was studied using first-principles electronic-structure calculations. A direct density-functional calculation of the activation energy required to establish the quantum-mechanically delocalized hydrogen coincidence configuration and of the corresponding tunneling matrix element was also performed. A direct comparison can be made with nuclear magnetic resonance data for the two bulk systems. The results show an excellent agreement for both the coincidence energy and the tunneling matrix element.

UR - http://www.scopus.com/inward/record.url?scp=2542492567&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.92.155901

DO - 10.1103/PhysRevLett.92.155901

M3 - Article

VL - 92

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 15

M1 - 157901

ER -