Atomic and Electronic Structures of Zr Atomic Chains
LIN Yi-Shou, LI Ai-Yu, ZHU Zi-Zhong
Department of Physics, Xiamen University, Xiamen 361005
Atomic and Electronic Structures of Zr Atomic Chains
LIN Yi-Shou;LI Ai-Yu;ZHU Zi-Zhong
Department of Physics, Xiamen University, Xiamen 361005
关键词 ：
68.65.-k ,
73.63.-b ,
61.46.+w
Abstract ： The atomic, binding and electronic structures of very thin Zr chains are studied by the first-principles density-functional method. The present calculations reveal that zirconium can form planar chains in zigzag, dimer and ladder structures. The zigzag geometry has two minima. The most stable geometry is the zigzag one with a unit cell rather close to equilateral triangles with four nearest neighbours. The other stable zigzag structure has a wide bond angle and allows for two nearest neighbours. An intermediary structure has the ladder geometry and is formed by two strands. The dimer structure is also found to be more stable than the truly linear chain. All these planar geometries are more favourable energetically than the linear chain. We also show that by going from Zr bulk to a Zr chain, the characters of bonding do not change significantly.
Key words ：
68.65.-k
73.63.-b
61.46.+w
出版日期: 2004-09-01
:
68.65.-k
(Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)
73.63.-b
(Electronic transport in nanoscale materials and structures)
61.46.+w
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2004, Vol. 21 
