Abstract
We present ab initio density functional calculations within the generalized gradient approximation for ${\mathrm{H}}_{2}$ dissociating over Cu(111). The minimum barrier for dissociation is 0.5 eV and shows large corrugation within the unit cell and a strong dependence on the molecular orientation. Dissociation is predicted to depend strongly on translational, vibrational, and rotational degrees of freedom in accordance with experiment. We show that even for a noble metal, the $d$ electrons are important for the molecule-surface interaction.
Keywords
Dissociation (chemistry)Ab initioMoleculeBond-dissociation energyPhysicsPotential energy surfaceOrientation (vector space)Density functional theoryMaterials scienceCrystallographyPhysical chemistryChemistryQuantum mechanicsGeometry
Affiliated Institutions
Related Publications
Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchange-correlation potential ${v}_{\mathrm{xc}}$ and the energy density ${\ensure...
Domain Structure of Rochelle Salt and K<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>P<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
It has been verified by means of the polarization microscope that rochelle salt in the ferroelectric state consists of many domains. The domain structure in an annealed crystal ...
First Direct Measurement of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mrow><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mprescripts/><mml:none/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:mmultiscripts></mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mi>α</mml:mi><mml:mo>,</mml:mo><mml:mi>γ</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:mmultiscripts><mml:mrow><mml:mi>Li</mml:mi></mml:mrow><mml:mprescripts/><mml:none/><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:mmultiscripts></mml:mrow></mml:mrow></mml:math>Cross Section at Big Bang Energies and the Primordial Lithium Problem
Recent observations of (6)Li in metal poor stars suggest a large production of this isotope during big bang nucleosynthesis (BBN). In standard BBN calculations, the (2)H(α,γ)(6)...
<i>Ab initio</i>lattice dynamics and phase transformations of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Zr</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
Zirconia, $\mathrm{Zr}{\mathrm{O}}_{2}$, is one of the most important ceramic materials in modern technology. Its versatility is closely related to phase transformations. Althou...
Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures
The electronic structures, adsorption geometries, chemisorption energies, and vibrational frequencies of single Cu and Ag atoms on Si(111) surfaces are determined by self-consis...
Publication Info
- Year
- 1994
- Type
- article
- Volume
- 73
- Issue
- 10
- Pages
- 1400-1403
- Citations
- 348
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
348
OpenAlex
Cite This
Bjørk Hammer,
Matthias Scheffler,
Karsten W. Jacobsen
et al.
(1994).
Multidimensional Potential Energy Surface for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Dissociation over Cu(111).
Physical Review Letters
, 73
(10)
, 1400-1403.
https://doi.org/10.1103/physrevlett.73.1400
Identifiers
- DOI
- 10.1103/physrevlett.73.1400