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Today I will give talk on two separate topics. In the first part I will present a glimpse
of my PhD work; demonstrating theoretical realization of spin switch action and
generation of spin-based multi-qubit entangled states in the presence of electric field.
A Ti-based endohedral mettalofullerene (TEMF) polymer has been chosen to describe
the spin-crossover phenomenon and spin-switch action in presence of electric field.
The spin-crossover and finally the generation of a multi-qubit entangled state has
been found in a dinuclear Fe(II) complex.
In the second part I will present the highlights of my post-doctoral work. There, I will
demonstrate how the interactions between molecules change in presence of
nanostructure through non-covalent van der Waals interactions. Using density
functional calculations with the recently developed many-body dispersion (MBD)
method I will explain their interaction profiles and unravel the physical reasons
beneath. This study reveals that many-body interaction as a useful mechanism for
designing novel nanomaterials with desired properties.
References:
1. Mausumi Chattopadhyaya, Md. Mehboob Alam, Sabyasachi Sen and Swapan
Chakrabarti, Phys. Rev. Lett. 109, 257204 (2012).
2. Mausumi Chattopadhyaya, Md. Mehboob Alam, Debasis Sarkar and Swapan
Chakrabarti, Chem. Phys. Chem. 15, 1747 (2014).
3. A. Tkatchenko, M Scheffler, Phys. Rev. Lett. 102, 73005 (2009).
4. A. Tkatchenko, R. A. DiStasio, Jr., R. Car, M. Scheffler, Phys. Rev. Lett. 108,
236402 (2012).
5. Mausumi Chattopadhyaya, Jan Hermann, Igor Poltavsky and Alexandre
Tkatchenko. Chem. Mater. 29, 2452 (2017). |