[Pw_forum] Oxygen adsorption on graphene

[Paolo Giannozzi]

On Jan 19, 2011, at 22:15 , Mahdi Faqieh nasiri wrote:

> i am trying to study the binding of molecular oxygen to a graphene
> sheet by means of spin-unrestricted density-functional calculations.

don't waste your time: it doesn't bind

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222