[vasp-forum] question about the calculation of adsorption energy

  • From: Weiguang Chen <chenweiguang82@xxxxxxxxx>
  • To: vasp-forum@xxxxxxxxxxxxx
  • Date: Sun, 5 Apr 2009 17:36:08 +0800

We know the general equation of calculation of adsorption is
E(total)-E(sub)-E(adatom). My question is about the E(adatom) how we get it.
Generally, we build a large box, place the adatom in it, and we calculate
the energy. But we know that energy is not correct, because the missing of
spin energy which is not considered in the whole system  and the extra
energy by self-energy.
In this case, How we choose the E(adatom).

Best Wishes

#               Chen, Weiguang
#    Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#  Tel: 86-13203730117;
#  E-mail:chenweiguang82@xxxxxxxxx <E-mail%3Achenweiguang82@xxxxxxxxx>;
#            chenweiguang82@xxxxxx

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