Hello Anton,
in short, a Kubas bond happens among a sigma orbital in H2 and a d orbital in a transition metal. This kind of bond is half-way between physisorption and chemisorption and does not break the hydrogen molecule.
https://www.pnas.org/content/pnas/104/17/6901.full.pdf
Best,
Marco
-----Original Message-----
From: Anton Akhmerov
Dear everyone,
I would like to study gas dynamics and absorption within a transition-metal based crystal.
Is possible to realize a simplified Kubas bonding model in tight binding through a simple s-d interaction?
Could I distinguish physisorption by chemisorption by Kubas adsorption at this level of theory?
Any comment or suggestion would be highly appreciated.
Thank you
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Marco Di Gennaro
Toyota Motor Europe
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