The deformation of Mackay icosahedral Au55 nanopartical

[yangy... at gmail.com]

Dear all

I would like to do O2 adsorption on the Mackay icosahedral ( ICO) Au55 
nanopartical. The surface of ICO 55-atom structure can be divided into 
twenty equivalent triangular facets. For each facet, I considered six 
different adsorption sites. I found that the nanoparticals were 
deformation, especially for the case with  the most stable O2 adsorption 
site. 

Any suggestion regarding this? why  was the structure deformation? 

Thank you very much for your answer and your attention. I am sorry for my 
silly question because I am newbie in cp2k.

Yang.

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Yun Yang
Beijing University of Chemical and Technology 
Chemical Engineering Collage 
Chaoyang District
Beijing


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