I calculated the charge density difference plot using VESTA for understanding the bonding mechanism between adsorbent and adsorbate. The system I used here is Li adsorbed on carbon based substrate and it was shown in the figure. Yellow and Blue colors are represents the positive and negative value of isosurface. And i am struggling to interpret my results in terms of electron accumulation and depletion region with these two colour loops and the isosurface value also. *What is the exact physical meaning of this + and – isosurface value and these two colours represents what?accumlation and depletion*. And are there any rules to choose the isosurface value. But I feel using the 2D slice model may explain more detail about the bonding mechanism between adsorbent and adsorbate but am beginner of this tool so can anyone please explain how to prooced for 2D display slice model for the same system.
[image: Inline image 2] -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).*
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
