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lishufei

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专业: 理论和计算化学

[交流] 【求助】参杂代替计算公式

Adsorption energy for substitutionally doped Mg (0001) surface structures (represented by Esub-ads,Mg(0 0 0 1)) is calculated via
the following equation
Esub-adMg（0001）= EM/Mg(0001) - EMg(0001) - EM-atom + EMg-step
where EM/Mg(0 0 0 1) and EMg(0 0 0 1) represent the total energies of sub-
stitutionally alloyed and pure magnesium surface structures,respectively. EM-atom represents the energy of the adatom, whichwas put as a single atom in a box of 10 *10 * 10 Å, calculated with single k-point. Besides, EMg-step stands for the energy of Mg atom (to be substituted by M atom) which is considered to be removed from the top plane and brought to a step or kink site at the surface. For
the calculation of this term, one magnesium atom was located on the surface at a regular lattice point as if the surface extends towards vacuum. Next, the difference between total energies calculated for this conﬁguration and normal Mg surface without this extension was taken, which yields the term EMg-step.
请教一下这个EMg-step是怎么算的啊。

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