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QuantumATK => General Questions and Answers => Topic started by: ashameed2001 on February 28, 2016, 07:04

Title: How to construct (ZnO)12 nanocluster
Post by: ashameed2001 on February 28, 2016, 07:04

Dear All, Please help me How to construct (ZnO)12 nanocluster?

ashameed

Title: Re: How to construct (ZnO)12 nanocluster
Post by: Daniele Stradi on February 29, 2016, 10:47

Could you tell us which (ZnO)12 structure are you referring to? Is it the sodalite-like one?

Title: Re: How to construct (ZnO)12 nanocluster
Post by: ashameed2001 on March 11, 2016, 13:39

I am referring (ZnO)12 as explained in the paper J. Mater. Chem., 2011, 21, 16905.

Title: Re: How to construct (ZnO)12 nanocluster
Post by: zh on March 14, 2016, 04:40

For such special structure, it may be better to contact the authors of the reference to ask the atomic coordinates.
"a (ZnO)12 based on sodalite structure"
According to that paper, you may think about that i) construct the sodalite structure, 2)  replace Al and Si atoms by Zn atoms ; 3) remove the Cl and N atoms; 4) geometry optimization

initial atomic coordinates of (ZnO)12 cluster:
24

Zn        11.08750        8.87000        4.43500
Zn        11.08750        8.87000       13.30500
Zn         4.43500       11.08750        8.87000
Zn        13.30500       11.08750        8.87000
Zn         8.87000        4.43500        6.65250
Zn         8.87000       13.30500        6.65250
Zn         8.87000        4.43500       11.08750
Zn         8.87000       13.30500       11.08750
Zn         6.65250        8.87000        4.43500
Zn         6.65250        8.87000       13.30500
Zn         4.43500        6.65250        8.87000
Zn        13.30500        6.65250        8.87000
O         11.08750        4.43500        8.87000
O         11.08750       13.30500        8.87000
O          8.87000       11.08750        4.43500
O          8.87000       11.08750       13.30500
O          4.43500        8.87000        6.65250
O         13.30500        8.87000        6.65250
O          4.43500        8.87000       11.08750
O         13.30500        8.87000       11.08750
O          6.65250        4.43500        8.87000
O          6.65250       13.30500        8.87000
O          8.87000        6.65250        4.43500
O          8.87000        6.65250       13.30500