QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on July 29, 2017, 22:52

Title: Adsorption
Post by: abhishek77492652 on July 29, 2017, 22:52

How we can adsorbed a particular molecules in another?

Title: Re: Adsorption
Post by: Jess Wellendorff on July 31, 2017, 10:50

I am not sure what you mean, but here's an example of adsorbing a benzene molecule om the Au(111) surface: http://docs.quantumwise.com/tutorials/benzene_au111/benzene_au111.html (http://docs.quantumwise.com/tutorials/benzene_au111/benzene_au111.html)

Title: Re: Adsorption
Post by: abhishek77492652 on July 31, 2017, 13:39

How we can adsorb the phosphorous molecule over graphene sheet  ?

Title: Re: Adsorption
Post by: Jess Wellendorff on July 31, 2017, 13:53

Very similar to the tutorial:
1) build graphene
2) build phosphorous molecule (or find it in the Molecular Builder if it is there)
3) combine the two in the desired geometry.