CMSP Seminar (Atomistic Simulation Seminar Series) 19 April, 11:00AM, Abhishek Kumar Adak

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 19 April 2023, 11:00a.m.*
*IN PERSON: Luigi Stasi Seminar Room (Leonardo Building second floor)*/
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/Zoom registration link: 
https://zoom.us/meeting/register/tJwude-opz8uEtUPJOmILg3H3sk5TnQOtFNL
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Speaker: *Abhishek Kumar Adak* (ICTP)

Title: *Engineering Inorganic and Organic Nanostructures on Metal 
Surfaces Using Insights from Density Functional Theory**
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Abstract:
Designing a material with desirable properties for technological 
applications is the primary motivation in materials research. From the 
ancient era to modern-day science, experiments have always played an 
important role in designing new materials. This talk aims to focus on 
how we carry out a program of rational design exploring the ability to 
calculate the properties of materials extremely accurately using the 
first principles quantum mechanical density functional theory. This talk 
primarily focuses on two types of systems: inorganic two-dimensional 
(2D) systems over metal substrates, and organic molecules on metal 
substrates. In the first part, I will discuss how the tuning of growth 
conditions can alter the formation of allotropes of a 2D semiconductor 
on various metal substrates. Many exciting interfacial properties can be 
observed by tuning the epitaxial strain, interfacial charge transfer, 
magnetic induction, or on-surface migration of building blocks. 
Tailoring the surface nano-spaces can control enantioselective 
adsorption and molecular motion. In the later part, I will present some 
works showing how experiments and DFT calculations go hand in hand in 
explaining the interfacial properties at the nanoscale. I will discuss 
the formation and dynamics of a 2D array of molecular rotors. From DFT 
obtained results, I will explain the step-by-step understanding of 
thermodynamics and kinetics of surface-assisted site-selective C--H bond 
activation in metal-organic polymers consisting of organic color dye 
molecules. I will present how different coinage metal surfaces can act 
as heterogeneous catalysts for sensitively tuning the selectivity of 
C--H bond activation in organic molecules.

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CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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