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Title of article :
First-principles investigation of thiophene adsorption on Ni13 and Zn@Ni12 nanoclusters
Author/Authors :
Cheng، نويسنده , , Ping and Zhang، نويسنده , , Shengli and Wang، نويسنده , , Peng and Huang، نويسنده , , Shiping and Tian، نويسنده , , Huiping، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Pages :
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Abstract :
The adsorption of thiophene on icosahedral Ni13 and Zn doped Ni13 clusters is investigated using density functional theory calculations. Different adsorption possibilities have been studied. The results indicate that thiophene is preferentially adsorbed on Ni13 and Zn@Ni12 clusters with the whole ring π-bond to the hollow site (η5 bonding model). For Ni13C4H4S with η5 bonding model, the strong interaction between thiophene and Ni13 cluster results in the elongation of the SC bonds (1.78–1.83 Å) and the quite large adsorption energies (2.21–2.57 eV). However, the adsorption of thiophene with η1(S) bonding model is relatively weak based on the small value of adsorption energies (0.89 eV) and Bader charge transfer (0.07 |e|). Compared with the Ni13C4H4S clusters with η5 bonding model, the Zn@Ni12C4H4S clusters have a larger adsorption energy. When Zn atom is on the shell (Ni@Ni11Zn1), thiophene is more likely to be adsorbed on the Ni site rather on the Zn site.
Keywords :
Density functional theory , Adsorption , Thiophene , Zn@Ni12 clusters
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry
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