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May 13-14, 2019 | Prague, Czech Republic
Chemistry and Medicinal Chemistry
9
th
World Congress on
Asian Journal of Biomedical and Pharmaceutical Sciences | Volume 9
ISSN: 2249-622X
A Theoretical Study of Copper Sulfide Nanoalloy Clusters: Density Functional Approach
Tanmoy Chakraborty
Manipal University, India
I
mportance of Nano clusters of Copper sulfides (CuS)
is well known due to its interesting properties. Our
group have studied nanoalloy clusters of (CuS)n; (n =
1–8) in terms of Conceptual Density Functional Theory
(CDFT) based descriptors, aiming to explore its electronic
and other properties. Global DFT based descriptors
have been computed for ground state configurations
and low-lying isomers of (CuS)n clusters. Our computed
HOMO-LUMO energy difference, lying in the range of
1.25–3.53 eV, indicate possibility of utilization of (CuS)
n clusters as renewable energy sources specially in
photocatalysis and solar cell applications. A statistical
regression analysis has been made between electronic and
photo-catalytic properties of copper-sulfide clusters with
their computational counterparts. The close agreement
between experimental and computed data strengthens
our analytical approach.
Speaker Biography
Tanmoy Chakraborty, PhD, is associate professor in the Department of
Chemistry at Manipal University Jaipur, India. He has been working in the
challenging field of computational and theoretical chemistry for last nine
years. He has completed his PhD from the University of Kalyani, West-
Bengal, India, in the field of application of QSAR/QSPR methodology in
the bioactivemolecules. He has published a large number of international
research papers in peer-reviewed international journals with high impact
factors. In addition, he has edited a number of research books. He served
as an international Editorial board member of the International Journal
of Chemoinformatics and Chemical Engineering. He is the recipient of
prestigious Paromeswar Mallik Smawarak Padak, from Hooghly Mohsin
College, Chinsurah (University of Burdwan), in 2002.
e:
Tanmoy.chakraborty@jaipur.manipal.eduTanmoy Chakraborty, Asian J Biomed Pharmaceut Sci, Volume:9
DOI: 10.4066/2249-622X-C2-020