Atomic and Electronic Structures of Zr Atomic Chains

Abstract

The atomic, binding and electronic structures of very thin Zr chainsare studied by the first-principles density-functional method. Thepresent calculations reveal that zirconium can form planar chains inzigzag, dimer and ladder structures. The zigzag geometry has twominima. The most stable geometry is the zigzag one with a unit cellrather close to equilateral triangles with four nearest neighbours. Theother stable zigzag structure has a wide bond angle and allows for twonearest neighbours. An intermediary structure has the ladder geometryand is formed by two strands. The dimer structure is also found to bemore stable than the truly linear chain. All these planar geometriesare more favourable energetically than the linear chain. We also showthat by going from Zr bulk to a Zr chain, the characters of bonding donot change significantly.