QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Maneesh on June 21, 2013, 13:00

Title: passivation
Post by: Maneesh on June 21, 2013, 13:00

Dear Sir,

How to passivate the free ends of carbon nanotube with hydrogen atom. If i passivate it by the icon given  it attach two hydrogen atoms instead of one to the carbon atom.
regards

maneesh

Title: Re: passivation
Post by: zh on June 22, 2013, 14:22

Once two hydrogen atoms are attached to a carbon atom, you can choose  one of  hydrogen atoms and delete it by yourself .

Title: Re: passivation
Post by: Nordland on June 23, 2013, 08:49

Then you should properly do a quick optimization.