[Pw_forum] charge density

Raj kamal rajkamalloyola at gmail.com
Sat Aug 8 18:37:43 CEST 2015


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).*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150808/933c7790/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Capture.PNG
Type: image/png
Size: 55254 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150808/933c7790/attachment.png>


More information about the users mailing list