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has been cited by the following article:

• TITLE: Yb-Decorated Carbon Nanotubes As a Potential Capacity Hydrogen Storage Medium

  AUTHORS: Hong-Wen Lei, Hong Zhang, Wei-Dong Wu

  KEYWORDS: Hydrogen Adsorption; Carbon Nanotubes; Density of States

  JOURNAL NAME: Modeling and Numerical Simulation of Material Science, Vol.3 No.1B, January 21, 2013

  ABSTRACT: We report a first-principles study, which demonstrates that a single Yb atom coated on a single-walled nanotube (SWNT), B atom doped CNT and N atom doped CNT binds up to six hydrogen molecules. At high Yb coverage we show that a SWNT can strongly adsorb up to 3.18 wt% hydrogen. Yb-4f electrons have no contribution on the adsorp-tion of hydrogen molecules in Yb doped CNT. The charge analysis results show that 4f electrons remain in Yb. These results promote our fundamental understanding of dissociative adsorption of hydrogen in RE atom doped carbon nano-structures.