SAWAMURA Makoto, HOSOI Hirotaka, KIMURA Michiya, EILERS Guido, SUBAGYO Agus, SUEOKA Kazuhisa, MUKASA Koichi
Transactions of the Magnetics Society of Japan 2 2 63 - 68 公益社団法人日本磁気学会 2002年05月01日
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 Siatoms 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.