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• W2051077801 abstract "The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking into account relativistic effects. For stretched structures in the experimentally accessible range the conduction band is exactly half-filled, whereas the band structures are more complex for the optimized structure. By studying the total energy as a function of unit-cell length and of a possible bond-length alternation we find that the system can lower its total energy by letting the bond lengths alternate leading to a structure containing separated dimers with bond lengths of about 2.5 AA, largely independent of the stretching. However, first for fairly large unit cells (above roughly 7 AA), is the total-energy gain upon this dimerization comparable with the energy costs upon stretching. We propose that this together with band-structure effects is the reason for the larger interatomic distances observed in recent experiments. We find also that although spin-orbit couplings lead to significant effects on the band structure, the overall conclusions are not altered, and that finite Au_2, Au_4, and Au_6 chains possess electronic properties very similar to those of the infinite chain." @default.
• W2051077801 created "2016-06-24" @default.
• W2051077801 creator A5002441947 @default.
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• W2051077801 date "2000-06-01" @default.
• W2051077801 modified "2023-09-24" @default.
• W2051077801 title "Electronic structure and dimerization of a single monatomic gold wire" @default.
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• W2051077801 doi "https://doi.org/10.1016/s0009-2614(00)00541-8" @default.
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