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In- and Out-Dependent Interactions of Iron with Carbon Nanotubes

Liang YuState Key Laboratory of Catalysis and ‡Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, ChinaWei‐Xue LiState Key Laboratory of Catalysis and ‡Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, ChinaXiulian PanState Key Laboratory of Catalysis and ‡Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, ChinaXinhe BaoState Key Laboratory of Catalysis and ‡Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

2012en

ABI

Annotatsiya

The interaction of an Fe atom, an Fe dimer, a one-dimensional Fe nanowire, and an FeO nanowire with a single-walled armchair carbon nanotube (CNT) (8, 8) is investigated using density functional theory calculations. The results show that for all iron species the bonding with the outside wall of the CNT is stronger than that with the inside wall. Analysis of the electron distribution of the CNT shows that the curvature of the CNT induces a significant electron disparity at the inside and outside regions and more electrons are distributed on the outer surface. The properties of the frontier orbitals of the CNT are studied, and the results show that the highest occupied molecular orbital and lowest unoccupied molecular orbital are mainly located outside the tube, which may account for the in- and out-dependent interactions of Fe species with the CNT surface and hence different chemical reactivities of CNT-loaded metals.

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Identifikatorlar

DOI: 10.1021/jp302311r

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