Hi,
Can anybody tell me how can I get oxidation state of Ti, Co and B in Ti3Co5B2? Is it possible to get using ab-initio DFT code (VASP in particular)?
thanks
Sincerely
Rohit Pathak
Dear Rohit,
The following link contains a copy of a thesis in German entitled "Experimentelle und quantenchemische Untersuchungen von Boriden desTi3Co5B2- und des Perowskit-Typs " which is devoted to the compound of interest. You may use google translate if needed.
http://publications.rwth-aachen.de/record/445012/files/5205.pdf
Hoping this will be helpful,
Rafik
I've never done it before myself, but I came across the following article debating the existence of Zn+3 recently that might prove helpful.
http://pubs.acs.org/doi/abs/10.1021/ja3052409
Interestingly I cannot find the article they are responding to.
Article Can Zinc Really Exist in Its Oxidation State plus III?
Dear Rohit,
It seems that the only way to obtain the oxidation states of each of Ti, Co and B in Ti3Co5B2 is by conducting DFT calculations using Gaussian 09.
I am attaching a thesis which describes the use of different basis sets for the calculation of oxidation state of different transition metals. Hoping the publication will be helpful for your DFT calculations.
In addition, the paper contained in the following link, may be helpful for your DFT calculations:
http://link.springer.com/article/10.1007/s00214-009-0537-9?no-access=true
Rafik
Hello Rohit,
you can try to do a Bader analysis on top of your DFT calculations (e.g. using VASP), to separate the electronic charge and assign it to specific atoms in your cell, which is an indication for the oxidation state. For the Bader analysis you can for example use the tools developed by the Henkelman group, see
http://theory.cm.utexas.edu/henkelman/code/bader/
using standard DFT some problems can arise, it can help to use DFT + U instead, see e.g. the following discussion
http://theory.cm.utexas.edu/forum/viewtopic.php?t=2041
hope this helps
cheers
gregor
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