Structure of aluminum atomic chains
Batra, I. P.
Physical Review B - Condensed Matter and Materials Physics
American Physical Society
195420-1 - 195420-6
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Please cite this item using this persistent URLhttp://hdl.handle.net/11693/24788
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. While all these planar geometries are more favored energetically than the linear chain, the binding becomes even stronger in nonplanar geometries. 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 4e2/h under ideal ballistic conditions.