I want to know the surface charge of the materials modified by one type of molecule. Could I calculate the NBO of the molecule by Gaussian to explain the surface charge? But NBO just shows the charge of certain or specific atom. So what content or properties should I caculate by Caussian? By the way, I've done the Zeta potential for surface charge of the materials, but I want to further explain the phenomena by DFT. Could anybody give any suggestion? Thank you very much!
Dear Gan,
I think you can calculate only the group charge of your molecule by adding the individual NBO atomic charges. For surface charge calculation, you have to use the NBO software package, an additional software which is used as a complement of Gaussian.
Thanking you,
Suvendu Paul.
This paper might be useful for you
J Colloid Interface Sci. 2012 Nov 1;385(1):218-24. doi: 10.1016/j.jcis.2012.06.078. Epub 2012 Jul 14.
Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle.
Horiuchi H, Nikolov A, Wasan DT.
Gan,
You can calculate the charge of a molecule by studying its NBO analysis
OK. Thank you , Venkatesan! I will do it. If I feel confused from NBO analysis, hopely I could get your help.
Sure you can ask me for any help thru [email protected] any time.
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