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On the properties of binary rutile MO2 compounds, M = Ir, Ru, Sn, and Ti: A DFT study
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10.1063/1.4803854
/content/aip/journal/jcp/138/19/10.1063/1.4803854
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4803854

Figures

Image of FIG. 1.
FIG. 1.

Rutile surfaces in perspective views. Grey large spheres correspond to metal atoms, while red small ones correspond to oxygen anions.

Image of FIG. 2.
FIG. 2.

Wulff structure for the different rutiles: the blue planes belong to the {110}, the green ones to the {101}, and red for the {100}.

Image of FIG. 3.
FIG. 3.

Solubility energy, E, in eV. The energy is obtained for the reaction MO + MO → MMO + MO for all possible pairs. Columns represent the guest atoms M, while rows stand for the host M.

Image of FIG. 4.
FIG. 4.

Density of states for the TiO and SnO systems containing Ru and Ir impurities (black line), the bulk TiO and SnO references (red line), and Sn in TiO. For Ir in TiO, the native IrO structure is presented in blue. The alignment of the DOS in this case has been done with respect to ε-ε(TiO) and its corresponding Fermi level is expressed in the dotted vertical line. In the right column an enlargement of the area around the Fermi level is presented.

Image of FIG. 5.
FIG. 5.

Structures representing segregation and induced segregation of MMO(110) surfaces. (a) Clean structure; (b) impurity on the surface; (c) impurity in the bulk; (d) oxygen on the surface; (e) oxygen bonded to the impurity on the surface; and (f) oxygen bonded to the surface with the impurity in the bulk. Grey colors stand for the metal atoms (M), gold for the impurities (M), and red ones correspond to oxygen anions (O).

Image of FIG. 6.
FIG. 6.

Segregation energy (left column), E in eV, and induced segregation energy (central column), E(O), both in eV, for the different metal oxide surfaces: (a) and (a′) IrO; (b) and (b′) RuO; (c) and (c′) SnO; and (d) and (d′) TiO, with all the guest metals (columns) and all the low index faces (in rows). In the right column, the oxygen adsorption energies are presented. Cold colors indicate exothermic processes, while warm ones stand for endothermic processes.

Image of FIG. 7.
FIG. 7.

Oxygen adsorption energy, (O) in eV, for the systems with the impurities on the surface (left column) or in the bulk (right column). Cold colors indicate exothermic processes, while warm ones stand for endothermic processes.

Image of FIG. 8.
FIG. 8.

Schematic representation of the models with one or two layers of the guest on the host rutile for all the facets investigated. Same color code as in Figure 5 .

Image of FIG. 9.
FIG. 9.

Adhesion energy in eV/Å for the rutile pairs, with either one (left) or two (right) layers of the guest rutile on the host. The models employed are those in Figure 8 .

Tables

Generic image for table
Table I.

Optimized cell parameters for the rutile structures: a = b, c in Å, and the internal parameter u, in internal coordinates. Cohesive and formation energies, E and Δ , and corresponding experimental data, and , all in eV/MO.

Generic image for table
Table II.

Surface energy, γ, in eV/Å, for the low index X-surfaces together with the relaxation of the M position towards the bulk and in Å. The lowest surface energies are indicated in bold.

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/content/aip/journal/jcp/138/19/10.1063/1.4803854
2013-05-20
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the properties of binary rutile MO2 compounds, M = Ir, Ru, Sn, and Ti: A DFT study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4803854
10.1063/1.4803854
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