QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: GJK on June 22, 2014, 20:57
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Hi,
Both Ionisation potential and electron affinity calculations are very well explained for benzene molecule by removing charge(E+1) and adding charge (E-1)
Can we use the same procedure for graphene related studies where a biomolecule is adsorbed on graphene. Thus in this complex system by adding and removing charge can we use the same procedure provided for benzene to evaluate the electron affinity and ionisation potential
Your assistance will be highly grateful
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Kindly answer my query
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You can try it. But you have to take caution that graphene is very special because it is zero-gap.
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