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First Principle Calculation of CO Chemisorption on δ-Pu(001) Surface

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Abstract:

Chemisorption of CO molecule on the (001) surface of δ-Pu using the generalized gradient approximation of the density functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional has been investigated without spin-orbit coupling at the non-spin-polarized level to better understand the interaction and chemical reaction of CO with Pu surface. Band structure and density of states before and after CO molecule chemisorption on the bridge position of the (001) surface have been compared and analyzed. The result shows that s and p states of CO molecule hybrid with Pu 6d states. Chemisorption energy for this adsorption site and repulsion energy between CO molecules are 0.615046eV and 0.96768eV, respectively.Key words: density functional;chemisorption;energy band;density of states;repulsion energy

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Periodical:

Applied Mechanics and Materials (Volumes 556-562)

Pages:

380-384

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.556-562.380

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Online since:

May 2014

Authors:

Ru Song Li*, Bin He, Peng Xu, Feng Tao Zhao

Keywords:

Chemisorption, Density Functional, Density of States, Energy Band, Repulsion Energy

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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