Abstract
First steps in understanding from first principles the underpotential electrodeposition of a metal (Cu) onto the surface of another metal (Pt) are reported. Results of local density full potential linearized augmented plane wave calculations for a slab consisting of five layers of Pt(001) with a Cu monolayer of c(2 × 2) geometry on top of each surface are presented. Minimization of the total energy as a function of the distance between the uppermost Pt layer and the Cu layer yielded a shrinkage of the CuPt nearest-neighbor distance by 13%. This result illustrates the very strong bonding between the Cu adsorbate and the Pt(001) substrate in agreement with measurements of electrochemical underpotentials. A comparison of the density of states (DOS) of the overlayer system with the DOS of an isolated slab of Pt and the DOS of a single Cu monolayer shows that energetically the Cu d-states coincide with the Pt surface states. The analysis of the bonding charge density shows a strong build up of charge in-between the CuPt neighbors, a smoothening of the corrugation, and also an increase of the Pt interlayer bonding. The nature of the chemical bonding between adsorbate and substrate atoms is examined with a discussion of the charge distribution of several special occupied electronic states.
| Original language | English |
|---|---|
| Pages (from-to) | 58-68 |
| Number of pages | 11 |
| Journal | Surface Science |
| Volume | 247 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - May 1 1991 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces
Cite this
Metal-metal interfacial bonding : monolayer c(2 × 2) Cu on a Pt(001) surface. / Kramar, T.; Podloucky, R.; Neckel, A.; Erschbaumer, H.; Freeman, Arthur J.
In: Surface Science, Vol. 247, No. 1, 01.05.1991, p. 58-68.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Metal-metal interfacial bonding
T2 - monolayer c(2 × 2) Cu on a Pt(001) surface
AU - Kramar, T.
AU - Podloucky, R.
AU - Neckel, A.
AU - Erschbaumer, H.
AU - Freeman, Arthur J
PY - 1991/5/1
Y1 - 1991/5/1
N2 - First steps in understanding from first principles the underpotential electrodeposition of a metal (Cu) onto the surface of another metal (Pt) are reported. Results of local density full potential linearized augmented plane wave calculations for a slab consisting of five layers of Pt(001) with a Cu monolayer of c(2 × 2) geometry on top of each surface are presented. Minimization of the total energy as a function of the distance between the uppermost Pt layer and the Cu layer yielded a shrinkage of the CuPt nearest-neighbor distance by 13%. This result illustrates the very strong bonding between the Cu adsorbate and the Pt(001) substrate in agreement with measurements of electrochemical underpotentials. A comparison of the density of states (DOS) of the overlayer system with the DOS of an isolated slab of Pt and the DOS of a single Cu monolayer shows that energetically the Cu d-states coincide with the Pt surface states. The analysis of the bonding charge density shows a strong build up of charge in-between the CuPt neighbors, a smoothening of the corrugation, and also an increase of the Pt interlayer bonding. The nature of the chemical bonding between adsorbate and substrate atoms is examined with a discussion of the charge distribution of several special occupied electronic states.
AB - First steps in understanding from first principles the underpotential electrodeposition of a metal (Cu) onto the surface of another metal (Pt) are reported. Results of local density full potential linearized augmented plane wave calculations for a slab consisting of five layers of Pt(001) with a Cu monolayer of c(2 × 2) geometry on top of each surface are presented. Minimization of the total energy as a function of the distance between the uppermost Pt layer and the Cu layer yielded a shrinkage of the CuPt nearest-neighbor distance by 13%. This result illustrates the very strong bonding between the Cu adsorbate and the Pt(001) substrate in agreement with measurements of electrochemical underpotentials. A comparison of the density of states (DOS) of the overlayer system with the DOS of an isolated slab of Pt and the DOS of a single Cu monolayer shows that energetically the Cu d-states coincide with the Pt surface states. The analysis of the bonding charge density shows a strong build up of charge in-between the CuPt neighbors, a smoothening of the corrugation, and also an increase of the Pt interlayer bonding. The nature of the chemical bonding between adsorbate and substrate atoms is examined with a discussion of the charge distribution of several special occupied electronic states.
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U2 - 10.1016/0039-6028(91)90195-X
DO - 10.1016/0039-6028(91)90195-X
M3 - Article
VL - 247
SP - 58
EP - 68
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1
ER -