Electrostatic Potential for Na, K Rb weolite systems
Posted: Fri Feb 22, 2008 10:34 am
Hello,
I have been computing the electrostatic potential for Na, K or Rb adsorbed on zeolites. I was expecting a decrease in the ESP according to Na < K < Rb. But the ESP value for Na is larger than for K and Rb. A cluster calculation in gas phase on the same system shown the good sequence: Na < K < Rb.
Do you have any idea why I got a larger value for Na. Is it because of the local pseudo-potential of these atoms, or ECUT ?? (ECUT Na = 300, ECUT K = 150 , ECUT Rb= 121)
The calculations are run with PAW and Na_pv, K_pv and Rb_pv .
Thank you in advance,
Pierre.
I have been computing the electrostatic potential for Na, K or Rb adsorbed on zeolites. I was expecting a decrease in the ESP according to Na < K < Rb. But the ESP value for Na is larger than for K and Rb. A cluster calculation in gas phase on the same system shown the good sequence: Na < K < Rb.
Do you have any idea why I got a larger value for Na. Is it because of the local pseudo-potential of these atoms, or ECUT ?? (ECUT Na = 300, ECUT K = 150 , ECUT Rb= 121)
The calculations are run with PAW and Na_pv, K_pv and Rb_pv .
Thank you in advance,
Pierre.