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• W2325217087 abstract "Quantum many-body effects such as electron−phonon coupling are generally enhanced in reduced dimensions. However, the influence of many-body effects on the structural stability is often underestimated. We used ab initio phonon and molecular dynamics calculations to illustrate the strong electron−phonon coupling in metallic Si[100] wires. We found that the smallest crystalline Si[100] wire is a sharp-corner Si25 wire. Electron−phonon coupling favors a tilted orientation of Si−Si bond pairs at the walls of the wires. Both sharp- and cut-corner Si[100] wires are thermally stable. A partial charge density near the Fermi energy was calculated to reveal the chemical reactivity of different Si sites. Surprisingly, the most reactive sites of cut-corner Si[100] were located at the subsurface atoms at the groove sites adjacent to the corners of the walls. Our work predicts the crystallinity of nanowire structures which will find further applications particularly for the systems sensitive to crystalline-to-amorphous transition." @default.
• W2325217087 created "2016-06-24" @default.
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• W2325217087 date "2011-02-04" @default.
• W2325217087 modified "2023-10-18" @default.
• W2325217087 title "Lattice Stability of Si[100] Wires From First Principles" @default.
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• W2325217087 doi "https://doi.org/10.1021/jp110500d" @default.
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