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Restructuring of the surfaces induced by atomic and molecular oxygen from first principles
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10.1063/1.3096986
/content/aip/journal/jcp/130/12/10.1063/1.3096986
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3096986

Figures

Image of FIG. 1.
FIG. 1.

Top view of (a) the and (b) the terminations of the alloy. Platinum and tin atoms are reported in light and dark gray (or in yellow and green), respectively. The unit cell is defined.

Image of FIG. 2.
FIG. 2.

Optimized structures for chemisorption on the surface for a coverage of 1/12 ML. (A) indicates the specific notation used for each structure. (B) Top and (C) lateral views of adsorption forms are presented; distances are given in angstrom. (D) Adsorption energies, in eV, are calculated with respect to gas-phase and bare slab. (E) The O–O harmonic stretching frequency is given in , and the magnetic moment (F) in . Platinum atoms are represented in large light gray balls (yellow), tin in large dark gray balls (green), and oxygen in small dark gray balls (red).

Image of FIG. 3.
FIG. 3.

Optimized structures for chemisorption on the surface for a coverage of 1/12 ML. (A) indicates the specific notation used for each structure. (B) Top and (C) lateral views of adsorption forms are presented; distances are given in angstrom. (D) Adsorption energies, in eV, are calculated with respect to gas-phase and bare slab. (E) The O–O harmonic stretching frequency is given in , and the magnetic moment (F) in . Platinum atoms are represented in large light gray balls (yellow), tin in large dark gray balls (green), and oxygen in small dark gray balls (red).

Image of FIG. 4.
FIG. 4.

Evolution of the adsorption energy per oxygen atom as a function of coverage for atomic oxygen chemisorbed on (red line) or (blue line). A unit cell is used for both terminations whatever the coverage.

Image of FIG. 5.
FIG. 5.

(A) Top and (B) lateral views of the optimized structures for atomic oxygen chemisorbed on . (C) indicates the coverage in ML. Tin atoms are represented in large dark gray balls (green), platinum in large light gray balls (yellow), and oxygen in small dark gray balls (red). For coverage 1/12 and 1/6 ML, the black vertical arrows mention the position of one tin atom, free of oxygen chemisorption. For coverage 1/3, 5/12, and 1/2 ML, the green shaded balls indicate the strongly relaxed tin atoms, which are involved in units.

Image of FIG. 6.
FIG. 6.

Schemes of the harmonic vibrational modes along the axis for atomic oxygen chemisorbed on as a function of oxygen coverage ML (the corresponding frequencies are reported in Table II). Only the major weights have been represented. The black arrows indicate the vertical displacements along the surface normal axis. The atom numbering corresponds to the notations used in Table II. Tin atoms are represented in large dark gray balls (green), platinum in large light gray balls (yellow) and oxygen in small dark gray shaded balls (red).

Image of FIG. 7.
FIG. 7.

(A) Top and (B) lateral views of the optimized structures for atomic oxygen chemisorbed on . (C) indicates the coverage in ML. Tin atoms are represented in large dark gray balls (green), platinum in large light gray balls (yellow), and oxygen in small dark gray balls (red). Whatever the coverage, the black vertical arrows show the position of a surface tin atom, free of oxygen. At 1/3 ML, two different oxygen adsorbates appear in terms of their vertical positions [small dark shaded balls (red shading)]. At 5/12 ML, the large dark gray shaded balls (green shaded balls) show strongly relaxed tin atoms. At 1/2 ML, they indicate the tin atoms involved in the units.

Image of FIG. 8.
FIG. 8.

Schemes of the harmonic vibrational modes along the axis for atomic oxygen chemisorbed on as a function of oxygen coverage ML (the corresponding frequencies are reported in Table II). Only the major weights have been represented. The black arrows indicate the vertical displacements along the surface normal axis. The atom numbering corresponds to the notations used in Table II. Tin atoms are represented in large dark gray balls (green), platinum in large light gray balls (yellow), and oxygen in small dark gray balls (red).

Tables

Generic image for table
Table I.

Adsorption energy per oxygen atom (eV), interaction energy between the oxygen and the relaxed surface (eV), and deformation energy of the clean surface induced by chemisorption (eV). These energies are reported as a function of the oxygen coverage (ML) for the two surface terminations.

Generic image for table
Table II.

Harmonic surface-oxygen frequencies along the axis in as a function of oxygen coverage (ML). The corresponding normal modes are depicted in Fig. 6 for the termination and in Fig. 8 for the surface. For the normal modes, only the major weights represented by their signs have been retained for the sake of simplicity.

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/content/aip/journal/jcp/130/12/10.1063/1.3096986
2009-03-31
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Restructuring of the Pt3Sn(111) surfaces induced by atomic and molecular oxygen from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3096986
10.1063/1.3096986
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