Theoretical study on the interaction of neutral and charged Tin (n = 1–7) clusters with one oxygen molecule |
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| Authors: | Lu‐Jie Cao Hong‐Qi Ai Li‐Ming Zheng Su‐Na Wang Mei‐Juan Zhou Ji‐Feng Liu Chong Zhang |
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| Institution: | 1. College of Chemistry and Chemical Engineering of Liaocheng University, Liaocheng, Shandong 252059, People's Republic of China;2. College of Chemistry and Chemical Engineering, Jinan University, Jinan, Shandong 250022, People's Republic of China;3. Department of Chemical Industry and Chemistry, Weifang University, Weifang, Shandong 261061, People's Republic of China |
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| Abstract: | The interactions between the neutral and charged (?2, ?1, +1, and +2) Tin (n = 1–7) clusters and one O2 molecule were investigated by density functional theory. The calculated results show that the oxygen molecule is dissociative on the neutral Tin clusters. Geometrically, the two O atoms are distributed at the two sides across the neutral Tin cluster for n = 1–4 and the oxygen atom favors the three‐fold hollow site for n = 5, 6, and 7. The binding energy per atom (Eb) and energy gap (Egap) show higher stability and lower chemical activity of the neutral TinO2 (n = 1–7) systems compared with the corresponding Tin clusters. The adsorption energies (Ead) exhibit a continuously ascending tendency except for n = 4. The results of the addition of different charges (?2, ?1, +1, and +2) on the most stable neutral TinO2 (n = 1–7) systems indicate that their geometries are usually perturbed. The stabilities of the neutral TinO2 systems are enhanced by adding one negative charge. The strongest interaction of the charged Tin clusters (?2, ?1, +1, and +2) with O2 molecule is found at charge +2. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | TinO2 clusters oxygen DFT charged |
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