Spin Electronic States and Geometry of Fe Nanowire : Comparison with Au, Pt, Cu, Na, Mg, Al, Si, and Xe Atomic Strands

概要

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The geometries and spin electronic states of single atomic strands consisting of Fe atoms were studied in comparison with similar strands of Au, Pt, Cu, Na, Mg, Al, Si, and Xe atoms, using first principles molecular orbital methods. Finite cluster models comprising six atoms were constructed. The optimized geometry of the wire was obtained for each element as the wire was elongated. Abnormally long atomic distances were observed in the cases of Fe, Au, Pt, Cu, Na, Mg, and Xe wires, which have shallow and broad s-orbitals in their valence shells. On the other hand, the wires formed from Al and of Si atoms collapsed while growing to lengths in excess of the bulk atomic distances. These atoms have σ-bonds with their neighboring atoms in the wires. Their electronic states create steep and deep potential energy wells, which prohibit long atomic distances.
2002-05-01