Ab-initio pseudopotential study of electronic structure and chemisorption of oxygen on aluminium surface |
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Authors: | Gobinda Gopal Khan NR Bandyopadhyay |
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Institution: | a School of Materials Science and Engineering, Bengal Engineering and Science University, Shibpur, Botanic Garden, Howrah 711 103, India b Department of Metallurgy of Materials Engineering, Bengal Engineering and Science University, Shibpur, Botanic Garden, Howrah 711 103, India |
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Abstract: | Chemisorption of oxygen atom on aluminium (1 1 1), (1 1 0) and (1 0 0) surfaces is studied using ab-initio plane wave pseudopotential method based on density functional theory (DFT). Oxygen atom chemisorbed on three different high symmetry sites; top, short-bridge and hollow sites on the aluminium surfaces are examined. It has been found that the O-adatom adsorbed at the hollow site on aluminium (1 1 1), (1 1 0) and (1 0 0) plane yield energetically most stable structure. Calculation of chemisorption energies of O-adatom on aluminium surfaces shows that oxygen is most strongly bound to aluminium atoms on Al(1 1 1) plane and the calculated value of the chemisorption energy of O-adatom at the hollow site on Al(1 1 1) surface is 4.8 eV. In this work, the chemisorption energies calculated for O-adatom on Al(1 1 0) and Al(1 0 0) surfaces are reported for the first time. The electronic structures and the electronic charge density distributions of the oxygen chemisorbed aluminium surfaces are also investigated. Calculations show that for aluminium, p orbitals also contribute significantly along with the s orbitals during the bond formation with oxygen atom. Therefore, the possibilities of hybridizations lead to the strong bonding configurations. |
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Keywords: | A Surfaces C Ab-initio calculations D Electronic structure |
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