Dear all, thanks for the reply of Lorenzo Paulatto, Axel Kohlmeyer and Hoi-land Sit. I think I didn't introduce the background of the problem very clearly.
We want to design a kind of materials for Li+/H+ cation storage. So the cations are injected to the materials by voltage during the charge process and it will also can be driven out of the materials during the discharge process. Therefore I think what I should concern is the ionization state of Li+ and H+. We want to know the behavior of the _cation_ in the different positions of the materials, such as binding energy, transfer energy barrier from position to position in the material. We can simplely imagine that the materials is a porous materials which can confine small cations by a force between chemical bond and physical force. Of course the cations may be accept some electrons from the storage materials. As Axel Kohlmeyer said the electrons of the system is not distinguishable, if I simplely remove a electrons from the whole system, and do the calculation by Q-E to investigate the cations binding energy @ different site, or transfer energy barrier from site to site, do you think the calculation can represent the real problem approximately? thank you for reading. Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China _________________________________________________________________ Explore the seven wonders of the world http://search.msn.com/results.aspx?q=7+wonders+world&mkt=en-US&form=QBRE -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080716/de8569d8/attachment.htm
