Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study
Based on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5 nanostructures at various positions (top, bridge and central sites) were investigated. Geometry optimizations and vibrational frequencies of them were carried out at B3LYP level of theory with LANL2DZ and 6-...
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| Format: | Article |
| Language: | English |
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Wiley
2011-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2011/984515 |
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| _version_ | 1832565370981974016 |
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| author | Mohammad T. Baei Ali Kazemi Babaheydari Parviz Torabi |
| author_facet | Mohammad T. Baei Ali Kazemi Babaheydari Parviz Torabi |
| author_sort | Mohammad T. Baei |
| collection | DOAJ |
| description | Based on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5 nanostructures at various positions (top, bridge and central sites) were investigated. Geometry optimizations and vibrational frequencies of them were carried out at B3LYP level of theory with LANL2DZ and 6-31G* basis sets using Gaussian 98 suites of program. Their thermodynamic properties were estimated. We have also investigated the total electronic properties, HOMO, LUMO and energy gap for Cr5 nanostructures with O2. The result showed that the adsorption of O2 on Cr5 nanocluster in horizontal bridge site is the most stable state of adsorption and its binding energy is strong, -145.88 kcal/mol. |
| format | Article |
| id | doaj-art-39d51bc02ce54a929e320bfaa09b017b |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2011-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-39d51bc02ce54a929e320bfaa09b017b2025-02-03T01:07:52ZengWileyE-Journal of Chemistry0973-49452090-98102011-01-018398299110.1155/2011/984515Adsorption Properties of O2 onCr5 Nanostructures: A DFT StudyMohammad T. Baei0Ali Kazemi Babaheydari1Parviz Torabi2Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, IranDepartment of Chemistry, Sharekord Branch, Islamic Azad University, Sharekord, IranDepartment of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, IranBased on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5 nanostructures at various positions (top, bridge and central sites) were investigated. Geometry optimizations and vibrational frequencies of them were carried out at B3LYP level of theory with LANL2DZ and 6-31G* basis sets using Gaussian 98 suites of program. Their thermodynamic properties were estimated. We have also investigated the total electronic properties, HOMO, LUMO and energy gap for Cr5 nanostructures with O2. The result showed that the adsorption of O2 on Cr5 nanocluster in horizontal bridge site is the most stable state of adsorption and its binding energy is strong, -145.88 kcal/mol.http://dx.doi.org/10.1155/2011/984515 |
| spellingShingle | Mohammad T. Baei Ali Kazemi Babaheydari Parviz Torabi Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study E-Journal of Chemistry |
| title | Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study |
| title_full | Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study |
| title_fullStr | Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study |
| title_full_unstemmed | Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study |
| title_short | Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study |
| title_sort | adsorption properties of o2 oncr5 nanostructures a dft study |
| url | http://dx.doi.org/10.1155/2011/984515 |
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