Paper Title:
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.

  Info
Periodical
Chapter
Chapter 2: Material Science and Manufacturing Technology
Edited by
Helen Zhang and David Jin
Pages
447-450
DOI
10.4028/www.scientific.net/AMR.366.447
Citation
H. X. Shen, W. Z. Zhu, A. Y. Li, "Spatial Configurations of Molybdenum Atomic Chains", Advanced Materials Research, Vol. 366, pp. 447-450, 2012
Online since
October 2011
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