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Home All issues Volume 575 (March 2015) A&A, 575 (2015) A11 Online Material
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Issue
A&A
Volume 575, March 2015
Article Number A11
Number of page(s) 24
Section Stellar atmospheres
DOI https://doi.org/10.1051/0004-6361/201424621
Published online 11 February 2015

Online material

Appendix A: Energy tables

In the following tables “Jeong’s Geometry” or similar refers to the original geometries found in Jeong et al. (2000) and “Bromley’s Geometry” or similar refers to the current (2012) most stable (TiO2)N cluster geometries.

Table A.1

DFT/B3LYP energies for Ti, O, and (TiO2)n.

Table A.2

Binding energies for (TiO2)n clusters.

Table A.3

Chemical information on the atoms Ti and O.

Appendix B: Thermochemical Tables of (TiO2)N

Table B.1

Calculated thermochemical values of TiO2.

Table B.2

Calculated thermochemical values of (TiO2)2.

Table B.3

Calculated thermochemical values of Jeong’s (TiO2)3.

Table B.4

Calculated thermochemical values of Bromley’s (TiO2)3.

Table B.5

Calculated thermochemical values of Jeong’s (TiO2)4.

Table B.6

Calculated thermochemical values of Bromley’s (TiO2)4.

Table B.7

Calculated thermochemical values of Jeong’s (TiO2)5.

Table B.8

Calculated thermochemical values of Bromley’s (TiO2)5.

Table B.9

Calculated thermochemical values of Jeong’s (TiO2)6.

Table B.10

Calculated thermochemical values of Bromley’s (TiO2)6.

Table B.11

Calculated thermochemical values of Bromley’s (TiO2)7.

Table B.12

Calculated thermochemical values of Bromley’s (TiO2)8.

Table B.13

Calculated thermochemical values of Bromley’s (TiO2)9.

Table B.14

Calculated thermochemical values of Bromley’s (TiO2)10.

Appendix A: Energy tables

In the following tables “Jeong’s Geometry” or similar refers to the original geometries found in Jeong et al. (2000) and “Bromley’s Geometry” or similar refers to the current (2012) most stable (TiO2)N cluster geometries.
Table A.1

DFT/B3LYP energies for Ti, O, and (TiO2)n.

Table A.2

Binding energies for (TiO2)n clusters.

Table A.3

Chemical information on the atoms Ti and O.

Appendix B: Thermochemical Tables of (TiO2)N

Table B.1

Calculated thermochemical values of TiO2.

Table B.2

Calculated thermochemical values of (TiO2)2.

Table B.3

Calculated thermochemical values of Jeong’s (TiO2)3.

Table B.4

Calculated thermochemical values of Bromley’s (TiO2)3.

Table B.5

Calculated thermochemical values of Jeong’s (TiO2)4.

Table B.6

Calculated thermochemical values of Bromley’s (TiO2)4.

Table B.7

Calculated thermochemical values of Jeong’s (TiO2)5.

Table B.8

Calculated thermochemical values of Bromley’s (TiO2)5.

Table B.9

Calculated thermochemical values of Jeong’s (TiO2)6.

Table B.10

Calculated thermochemical values of Bromley’s (TiO2)6.

Table B.11

Calculated thermochemical values of Bromley’s (TiO2)7.

Table B.12

Calculated thermochemical values of Bromley’s (TiO2)8.

Table B.13

Calculated thermochemical values of Bromley’s (TiO2)9.

Table B.14

Calculated thermochemical values of Bromley’s (TiO2)10.


© ESO, 2015

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