Dear All,
Can I calculate with VASP the ionic radius ? I am studying the behaviour of several anions within a cage-type material ( like zeolite) and I would like to calculate the ionic radii for these anions. Is there a way to do it in VASP ?
Wishing you a great day,
Ed
Ionic Radius computation
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Eduard
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Ionic Radius computation
Last edited by Eduard on Mon Sep 17, 2012 5:24 pm, edited 1 time in total.
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admin
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Ionic Radius computation
Typical are mononuclear cations (not anions). Dimensions of these are available in Periodic table
http://www.webelements.com/
http://www.webelements.com/
Last edited by admin on Fri Sep 21, 2012 11:03 am, edited 1 time in total.
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tlchan
Ionic Radius computation
You can try to use the Bader charge. The calculation of Bader charge partitions the space that corresponds to the individual atom. Maybe you can use the size of the partition as a measure of the ionic radius.
Last edited by tlchan on Wed Sep 26, 2012 4:01 am, edited 1 time in total.