Linear monatomic wires stabilized by alloying: Ab initio density functional calculations
SCIE
SCOPUS
- Title
- Linear monatomic wires stabilized by alloying: Ab initio density functional calculations
- Authors
- Geng, WT; Kim, KS
- Date Issued
- 2003-06-15
- Publisher
- AMERICAN PHYSICAL SOC
- Abstract
- Using ab initio density functional calculations, we find that the monatomic AuZn and AuMg alloy wires have a truly linear structure as stable as the zig-zag one which is prone to form two-dimensional structures. The energy barrier between these two phases is about 0.7 eV for AuZn wire and 0.5 eV for AuMg wire. The injection of s electrons into the gold wire by zinc or magnesium lifts the Fermi level and the resulting s-p hybridization yields an energy minima for the linear structure, which is further stablized by the polarization effect arisen from the enhanced atomic charges.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/12113
- DOI
- 10.1103/PhysRevB.67.233403
- ISSN
- 1098-0121
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 67, no. 23, 2003-06-15
- Files in This Item:
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