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Author Topic: eliminate dangling bond  (Read 3780 times)

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Offline beauyy

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eliminate dangling bond
« on: December 24, 2015, 04:48 »
How can I eliminate the dangling bond at the surface of ZnO sheet?
 I mean the method except passivating  dangling bond by H atoms, or the other atoms. 
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Offline zh

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Re: eliminate dangling bond
« Reply #1 on: December 24, 2015, 11:02 »
To eliminate the dangling bond of an atom, you have to consider the formation of a chemical bond with this atom. The introduce of an additional atom to be bonded with this atom is a  very effective way to passivate the dangling bond.

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Offline ams_nanolab

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Re: eliminate dangling bond
« Reply #2 on: December 28, 2015, 10:34 »
If the structure is not repetitive in the direction where dangling bonds are , maybe increasing lattice parameter would help. Not sure.
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