[CP2K:6521] The deformation of Mackay icosahedral Au55 nanopartical

[Lei Li]

Hi Yang,

As I remember, the icosahedral structure is not global minimum structure
 for Au55. It is normal to observe structure deformation. Also, the O2
adsorption will change the charge state of Au clusters thus leading to
structure deformation.

Best,
Lei

On Tue, May 19, 2015 at 8:54 AM, <yangy... at gmail.com> wrote:

> 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.
>
> --
> *************************************************************
> Yun Yang
> Beijing University of Chemical and Technology
> Chemical Engineering Collage
> Chaoyang District
> Beijing
>
>
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-- 
Best,
Lei

University of Nebraska - Lincoln,
Department of Chemistry,
536 Hamilton Hall.
Lincoln, NE 68588
Phone: 402-853-8119
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