Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface
Structural and electronic properties of Pd adsorption on clean and S-terminated GaAs(001)-(2 × 6) surfaces are studied using first-principle simulations. Our calculations show that the Pd atom prefers to occupy the HH3 site. The Pd atom is lower than the S atom with 0.15 Å. The density of states ana...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2013/130868 |
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| author | Deng-feng Li Zhi-cheng Guo Bo-Lin Li Ming Luo |
| author_facet | Deng-feng Li Zhi-cheng Guo Bo-Lin Li Ming Luo |
| author_sort | Deng-feng Li |
| collection | DOAJ |
| description | Structural and electronic properties of Pd adsorption on clean and S-terminated GaAs(001)-(2 × 6) surfaces are studied using first-principle simulations. Our calculations show that the Pd atom prefers to occupy the HH3 site. The Pd atom is lower than the S atom with 0.15 Å. The density of states analysis confirms that S–Ga bond plays an important role in Heck reaction. We also find that the Pd catalysis activity for Pd adsorption on clean GaAs(001)-(2 × 6) surface is weak while it is enhanced when the Pd atom is adsorbed on the S-terminated GaAs(001)-(2 × 6) surface, which is in good agreement with the experiments. |
| format | Article |
| id | doaj-art-cdce4ed8756747018831e86247ce3ed7 |
| institution | OA Journals |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-cdce4ed8756747018831e86247ce3ed72025-08-20T02:20:01ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242013-01-01201310.1155/2013/130868130868Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) SurfaceDeng-feng Li0Zhi-cheng Guo1Bo-Lin Li2Ming Luo3Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaDepartment of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaDepartment of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaDepartment of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaStructural and electronic properties of Pd adsorption on clean and S-terminated GaAs(001)-(2 × 6) surfaces are studied using first-principle simulations. Our calculations show that the Pd atom prefers to occupy the HH3 site. The Pd atom is lower than the S atom with 0.15 Å. The density of states analysis confirms that S–Ga bond plays an important role in Heck reaction. We also find that the Pd catalysis activity for Pd adsorption on clean GaAs(001)-(2 × 6) surface is weak while it is enhanced when the Pd atom is adsorbed on the S-terminated GaAs(001)-(2 × 6) surface, which is in good agreement with the experiments.http://dx.doi.org/10.1155/2013/130868 |
| spellingShingle | Deng-feng Li Zhi-cheng Guo Bo-Lin Li Ming Luo Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface Advances in Condensed Matter Physics |
| title | Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface |
| title_full | Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface |
| title_fullStr | Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface |
| title_full_unstemmed | Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface |
| title_short | Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface |
| title_sort | catalytic mechanism of pd adsorption on s terminated gaas 001 2 6 surface |
| url | http://dx.doi.org/10.1155/2013/130868 |
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