Structure of aluminum atomic chains

Details Structure of aluminum atomic chains Structure of aluminum atomic chains

2001-04-17

arxiv.org/abs/cond-mat/0104312v2

Physics

Condensed Matter

Materials Science

modified detailed version, one new structure added, 4 figures, modified figure1, 1 table

Scientific paper

10.1103/PhysRevB.64.195420

First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag structure has wide bond angle and allows for two nearest neighbors. An intermediary structure has the ladder geometry and is formed by two strands. All these planar geometries are, however, more favored energetically than the linear chain. We found that by going from bulk to a chain the character of bonding changes and acquires directionality. The conductance of zigzag and linear chains is 4e^2/h under ideal ballistic conditions.

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