Dear all,
I am studying adsorption of NO2 on CNT. The problem I got is that there is charge transfer from CNT to NO2 (charge on NO2 molecule is not zero) even though the distance between CNT and NO2 is large (10 Angstrom). The total energy E(CNT_NO2_distance10) is larger than E(CNT)+E(NO2). LDA and GGA have the same phenomena.
Can you give me any explanation or sugesstion to solve this problem?
I appriciate your help.
I am studying adsorption of NO2 on CNT. The problem I got is that there is charge transfer from CNT to NO2 (charge on NO2 molecule is not zero) even though the distance between CNT and NO2 is large (10 Angstrom). The total energy E(CNT_NO2_distance10) is larger than E(CNT)+E(NO2). LDA and GGA have the same phenomena.
Can you give me any explanation or sugesstion to solve this problem?
I appriciate your help.
