QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: huixiaodemao0712 on March 21, 2014, 13:34

Title: A Au-H bond?
Post by: huixiaodemao0712 on March 21, 2014, 13:34

Hi,

I am new here in ATK.When I put my molecule close to the surface of gold electrode, the hydrogen atom on a benzene ring connect to a gold one. I want to ask:
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(1)Why does this happen?
(2)Will it make an effect on my calculation of transmission properties?
(3)If this is not correct, how do I clear the Au-H bond?　　
My version is 13.8.0.

Thank you !

Title: Re: A Au-H bond?
Post by: Anders Blom on March 21, 2014, 15:57

Bonds are drawn whenever atoms are close enough to each other, but they are not used in the calculation.