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 <anton.akhmerov...@gmail.com> Sent: Saturday, April 18, 2020 12:08 PM To: Marco Di Gennaro (TME) <marco.di.genn...@external.toyota-europe.com> Cc: kwant-discuss@kwant-project.org Subject: Re: [Kwant] gas adsorption by a crystal CAUTION:This e-mail originated outside our organisation. Do not click links or open attachments unless you recognise the sender and know the content is safe. Hi Marco, I'm not familiar with Kubas bonding model, can you please provide more details and background about what you have in mind? Best, Anton On Sat, 18 Apr 2020 at 11:51, Marco Di Gennaro (TME) <marco.di.genn...@external.toyota-europe.com> wrote: > > 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 > > > > ----------------------------- > > Marco Di Gennaro > > Toyota Motor Europe > > ----------------------------- > > > > This e-mail may contain confidential information. If you are not an addressee > or otherwise authorised to receive this message, you should not use, copy, > disclose or take any action based on this e-mail. If you have received this > e-mail in error, please inform the sender promptly and delete this message > and any attachments immediately. This e-mail may contain confidential information. If you are not an addressee or otherwise authorised to receive this message, you should not use, copy, disclose or take any action based on this e-mail. If you have received this e-mail in error, please inform the sender promptly and delete this message and any attachments immediately.
