QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bfazi on August 30, 2014, 21:12

Title: Absorption
Post by: bfazi on August 30, 2014, 21:12

Hi,

I want to calculate binding energy of CO2 on CNT. Do I define CNT as a bulk configuration or a molecule configuration?

Many thanks

Title: Re: Absorption
Post by: Umberto Martinez on September 1, 2014, 21:27

Bulk configuration. Just check that you have enough vacuum around your CNT.

Title: Re: Absorption
Post by: zh on September 4, 2014, 06:54

The positive value you obtained may indicate that the interaction between CO2 and CNT is too weak. One thing should be reminded that the LDA/GGA may be not sufficient to describe the adsorption of CO2 on CNT. The correction of van der Waals force needs to be taken into account.

Title: Re: Absorption
Post by: Umberto Martinez on September 8, 2014, 17:09

check, Grimme DFT-D2 and the BSSE counterpoise correction
http://www.quantumwise.com/documents/tutorials/latest/Grimme/index.html/