how to calculate the number of electron of an adsorbed atom?
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how to calculate the number of electron of an adsorbed atom?
in all PW and mixed basis set calculations, local charges are calculated by integration of the charge density in the volume of the sphere located at the site of the ion, with r=RWIGS. Therfore they are not uniquely defined. Qualitative trends of charge transfer (differences of local charges for constant RWIGS) can be made though.
Last edited by admin on Tue Feb 06, 2007 9:57 am, edited 1 time in total.