Spatial Configurations of Molybdenum Atomic Chains

Han Xin Shen; Wen Zhang Zhu; Ai Yu Li

doi:10.4028/www.scientific.net/AMR.366.447

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 366Spatial Configurations of Molybdenum Atomic Chains

Spatial Configurations of Molybdenum Atomic Chains

Abstract:

The geometric and electronic structures of Molybdenum chains are studied by the first-principles of density-functional method. The present calculations reveal that Molybdenum can form planner chains in zigzag, dimer, and ladder structures. The most stable geometry is the Dimer structure chain. The ladder structure is found to be more stable than the zigzag one. Furthermore, the relative structural stability, the electronic energy bands, the density of states are discussed based on the ab initio calculations.

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Periodical:

Advanced Materials Research (Volume 366)

Pages:

447-450

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.366.447

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Online since:

October 2011

Authors:

Han Xin Shen, Wen Zhang Zhu, Ai Yu Li

Keywords:

Ab Initio Calculation, Electronic Structure, Mo Atomic Chains, Structural Stability

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