<abstract xmlns="http://www.w3.org/1999/xhtml"><p>Geometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold <inline-formula><alternatives><math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mrow><mtext>A</mtext><msubsup><mrow><mi>u</mi></mrow><mrow><mi>n</mi><mo>+</mo><mn>1</mn></mrow><mi>λ</mi></msubsup></mrow></math><tex-math>{\rm{A}}u_{n + 1}^\lambda</tex-math></alternatives></inline-formula> and Ag-doped bimetallic <inline-formula><alternatives><math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mrow><msubsup><mrow><mrow><mtext>AgAu</mtext></mrow></mrow><mi>n</mi><mi>λ</mi></msubsup><mrow><mo>(</mo><mrow><mi>λ</mi><mo>=</mo><mn>0</mn><mo>,</mo><mo>±</mo><mn>1</mn><mo>;</mo><mi>n</mi><mo>=</mo><mn>1</mn><mo>-</mo><mn>12</mn></mrow><mo>)</mo></mrow></mrow></math><tex-math>{\rm{AgAu}}_n^\lambda \left( {\lambda  = 0, \pm 1;n = 1 - 12} \right)</tex-math></alternatives></inline-formula> clusters have been systematically investigated by using density functional theory methodology. The optimized structures show that planar to three-dimensional structural transition occurs at n = 5 for cationic clusters. Due to strong relativistic effect of Au clusters, the ground state configurations of neutral and anionic bimetallic clusters favor planar geometry till n = 12. Silver atoms tend to occupy the most highly coordinated position and form the maximum number of bonds with Au atoms. The computed HOMO-LUMO energy gaps, fragmentation energies and second-order difference of energies show interesting odd-even oscillation behavior. The result indicates that AgAu<sub>5</sub>, <inline-formula><alternatives><math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mrow><msubsup><mrow><mrow><mtext>AgAu</mtext></mrow></mrow><mn>2</mn><mo>+</mo></msubsup></mrow></math><tex-math>{\rm{AgAu}}_2^ + </tex-math></alternatives></inline-formula> and <inline-formula><alternatives><math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mrow><msubsup><mrow><mrow><mtext>AgAu</mtext></mrow></mrow><mn>2</mn><mo>-</mo></msubsup></mrow></math><tex-math>{\rm{AgAu}}_2^ - </tex-math></alternatives></inline-formula> are the most stable clusters in this molecular system. The DFT based descriptors of bimetallic clusters are also discussed and compared with pure gold clusters. The high value of correlation coefficient between HOMO-LUMO energy gaps and DFT based descriptors supports our analysis. A good agreement between experimental and theoretical data has been obtained in this study.</p></abstract>

Geometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold Aun+1λ{\rm{A}}u_{n + 1}^\lambda and Ag-doped bimetallic AgAunλ(λ=0,±1;n=1-12){\rm{AgAu}}_n^\lambda \left( {\lambda  = 0, \pm 1;n = 1 - 12} \right) clusters have been systematically investigated by using density functional theory methodology. The optimized structures show that planar to three-dimensional structural transition occurs at n = 5 for cationic clusters. Due to strong relativistic effect of Au clusters, the ground state configurations of neutral and anionic bimetallic clusters favor planar geometry till n = 12. Silver atoms tend to occupy the most highly coordinated position and form the maximum number of bonds with Au atoms. The computed HOMO-LUMO energy gaps, fragmentation energies and second-order difference of energies show interesting odd-even oscillation behavior. The result indicates that AgAu5, AgAu2+{\rm{AgAu}}_2^ +  and AgAu2-{\rm{AgAu}}_2^ -  are the most stable clusters in this molecular system. The DFT based descriptors of bimetallic clusters are also discussed and compared with pure gold clusters. The high value of correlation coefficient between HOMO-LUMO energy gaps and DFT based descriptors supports our analysis. A good agreement between experimental and theoretical data has been obtained in this study.

Density functional study of structures, stabilities and electronic properties of <inline-formula><alternatives><math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mrow><msubsup><mrow><mrow><mtext>AgAu</mtext></mrow></mrow><mi>n</mi><mi>λ</mi></msubsup><mrow><mo>(</mo><mrow><mi>λ</mi><mo>=</mo><mn>0</mn><mo>,</mo><mo>±</mo><mn>1</mn><mo>;</mo><mi>n</mi><mo>=</mo><mn>1</mn><mo>-</mo><mn>12</mn></mrow><mo>)</mo></mrow></mrow></math><tex-math>{\rm{AgAu}}_n^\lambda \left( {\lambda  = 0, \pm 1;n = 1 - 12} \right)</tex-math></alternatives></inline-formula> clusters: comparison with pure gold clusters

Materials Science-Poland

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Density functional study of structures, stabilities and electronic properties of  clusters: comparison with pure gold clusters

Geometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold Aun+1λ{\rm{A}}u_{n + 1}^\lambda and Ag-doped...

Density functional study of structures, stabilities and electronic properties of ${AgAu}_{n}^{λ} (λ = 0, \pm 1; n = 1 - 12)$ {\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters: comparison with pure gold clusters

Published Online: May 08, 2020

Page range: 97 - 107

Received: Aug 10, 2018

Accepted: Apr 23, 2019

DOI: https://doi.org/10.2478/msp-2020-0014

Keywords
density functional theory, bimetallic cluster, AgAu, structures, properties

© 2020 Prabhat Ranjan et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Density functional study of structures, stabilities and electronic properties of AgAunλ(λ=0,±1;n=1-12){\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters: comparison with pure gold clusters

Published Online: May 08, 2020

Page range: 97 - 107

Received: Aug 10, 2018

Accepted: Apr 23, 2019

DOI: https://doi.org/10.2478/msp-2020-0014

Keywordsdensity functional theory, bimetallic cluster, AgAu, structures, properties

© 2020 Prabhat Ranjan et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Density functional study of structures, stabilities and electronic properties of ${AgAu}_{n}^{λ} (λ = 0, \pm 1; n = 1 - 12)$ {\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters: comparison with pure gold clusters

Keywords
density functional theory, bimetallic cluster, AgAu, structures, properties