How to calculate Adsorption energy
Posted: Mon Jul 20, 2015 4:08 pm
Dear Abinit Users
I would like to clarify my doubt on the calculation of adsorption energy of gas molecules adsorbed on graphene sheet.
The calculation of adsorption energy that I understood from journal papers is:
Adsorption energy = Energy of the fully relaxed graphene sheet with adsorbed molecule - (Energy of the isolated graphene + Energy of the gas molecule).
I would like to know whether the energy mentioned here in adsorption energy calculation refers to the "Total energy (eV)" available from the Abinit Output file for gas molecule adsorbed graphene, isolated graphene and gas molecule respectively.
Can anyone please help me with the answer for my doubt.
Thanks in advance
Seba
I would like to clarify my doubt on the calculation of adsorption energy of gas molecules adsorbed on graphene sheet.
The calculation of adsorption energy that I understood from journal papers is:
Adsorption energy = Energy of the fully relaxed graphene sheet with adsorbed molecule - (Energy of the isolated graphene + Energy of the gas molecule).
I would like to know whether the energy mentioned here in adsorption energy calculation refers to the "Total energy (eV)" available from the Abinit Output file for gas molecule adsorbed graphene, isolated graphene and gas molecule respectively.
Can anyone please help me with the answer for my doubt.
Thanks in advance
Seba