Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces
The spontaneous deposition of platinum (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>P</mi><mi>t</mi></mrow></semantics></math></inline-formula>) atom...
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2025-06-01
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| author | María Cecilia Gimenez Oscar A. Oviedo Ezequiel P. M. Leiva |
| author_facet | María Cecilia Gimenez Oscar A. Oviedo Ezequiel P. M. Leiva |
| author_sort | María Cecilia Gimenez |
| collection | DOAJ |
| description | The spontaneous deposition of platinum (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>P</mi><mi>t</mi></mrow></semantics></math></inline-formula>) atoms on <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>A</mi><mi>u</mi><mo>(</mo><mn>111</mn><mo>)</mo></mrow></semantics></math></inline-formula> surfaces is systematically investigated through kinetic Monte Carlo simulations within the Embedded Atom Model framework. The kinetic model aims to capture both stoichiometric, atomic-scale interactions and the more relevant processes that describe the kinetics of a physical problem. Various deposition rates are examined, encompassing a thorough exploration of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>P</mi><mi>t</mi></mrow></semantics></math></inline-formula> adsorption up to a coverage degree of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>θ</mi><mo>=</mo><mn>0.25</mn></mrow></semantics></math></inline-formula>. The resulting 2D islands exhibit a ramified structure, mirroring the experimental methodologies. For the first time, this study extensively analyzes the dependence of both the mean island size and island density on spontaneous deposition, thereby offering valuable insights into the intricate dynamics of the system. |
| format | Article |
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| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
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| spelling | doaj-art-a611d22f54ca413f858f950b1d997b0b2025-06-25T13:48:39ZengMDPI AGEntropy1099-43002025-06-0127661910.3390/e27060619Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) SurfacesMaría Cecilia Gimenez0Oscar A. Oviedo1Ezequiel P. M. Leiva2Instituto de Física Enrique Gaviola (IFEG), CONICET, Facultad de Matemática, Astronomía, Física y Computación (FaMAFyC), Universidad Nacional de Córdoba, Córdoba C.P. 5000, ArgentinaInstituto de Investigaciones en Físico-Química de Córdoba (INFIQC), CONICET, Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba C.P. 5000, ArgentinaLaboratorio de Energías Sustentables, Córdoba C.P. 5000, ArgentinaThe spontaneous deposition of platinum (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>P</mi><mi>t</mi></mrow></semantics></math></inline-formula>) atoms on <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>A</mi><mi>u</mi><mo>(</mo><mn>111</mn><mo>)</mo></mrow></semantics></math></inline-formula> surfaces is systematically investigated through kinetic Monte Carlo simulations within the Embedded Atom Model framework. The kinetic model aims to capture both stoichiometric, atomic-scale interactions and the more relevant processes that describe the kinetics of a physical problem. Various deposition rates are examined, encompassing a thorough exploration of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>P</mi><mi>t</mi></mrow></semantics></math></inline-formula> adsorption up to a coverage degree of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>θ</mi><mo>=</mo><mn>0.25</mn></mrow></semantics></math></inline-formula>. The resulting 2D islands exhibit a ramified structure, mirroring the experimental methodologies. For the first time, this study extensively analyzes the dependence of both the mean island size and island density on spontaneous deposition, thereby offering valuable insights into the intricate dynamics of the system.https://www.mdpi.com/1099-4300/27/6/619kinetic Monte Carlo simulationsplatinumgold surfacespontaneous depositionadsorptiondiffusion |
| spellingShingle | María Cecilia Gimenez Oscar A. Oviedo Ezequiel P. M. Leiva Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces Entropy kinetic Monte Carlo simulations platinum gold surface spontaneous deposition adsorption diffusion |
| title | Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces |
| title_full | Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces |
| title_fullStr | Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces |
| title_full_unstemmed | Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces |
| title_short | Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces |
| title_sort | kinetic monte carlo modeling of the spontaneous deposition of platinum on i au i 111 surfaces |
| topic | kinetic Monte Carlo simulations platinum gold surface spontaneous deposition adsorption diffusion |
| url | https://www.mdpi.com/1099-4300/27/6/619 |
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