D. Chattaraj
Bhabha Atomic Research Centre
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Publication
Featured researches published by D. Chattaraj.
Journal of Applied Physics | 2016
D. Chattaraj; Saswata Bhattacharya; Smruti Dash; Chiranjib Majumder
Here, we report the atomic, electronic, and magnetic structures of small ZrmCon (m + n = 2, 4, 6, and 8) alloy clusters based on spin-polarized density functional theory under the plane wave based pseudo-potential approach. The ground state geometry and other low-lying stable isomers of each cluster have been identified using the cascade genetic algorithm scheme. On the basis of the relative energy, it is found that Zr2Co2 (for tetramer), Zr3Co3 (for hexamer), and Zr4Co4 (for octamer) are the most stable isomers than others. In order to underscore the hydrogen storage capacity of these small clusters, the hydrogen adsorption on the stable ZrmCon (m + n = 2, 4, 6, and 8) clusters has also been studied. The electronic structures of ZrmCon clusters with and without adsorbed hydrogen are described in terms of density of states spectra and charge density contours.
Journal of Alloys and Compounds | 2015
D. Chattaraj; S.C. Parida; Smruti Dash; Chiranjib Majumder
Journal of Alloys and Compounds | 2014
D. Chattaraj; Chiranjib Majumder; Smruti Dash
International Journal of Hydrogen Energy | 2014
D. Chattaraj; S.C. Parida; Smruti Dash; Chiranjib Majumder
Physica B-condensed Matter | 2011
D. Chattaraj; S.C. Parida; Chiranjib Majumder
European Physical Journal D | 2014
D. Chattaraj; S.C. Parida; Smruti Dash; Chiranjib Majumder
Applied Surface Science | 2017
D. Chattaraj; Nandha Kumar; Prasenjit Ghosh; Chiranjib Majumder; Smruti Dash
Journal of Alloys and Compounds | 2018
D. Chattaraj; Chiranjib Majumder
Journal of Thermal Analysis and Calorimetry | 2013
D. Chattaraj; Ram Avtar Jat; S.C. Parida; Renu Agarwal; Smruti Dash
International Journal of Hydrogen Energy | 2016
D. Chattaraj; Smruti Dash; Chiranjib Majumder
Collaboration
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Jawaharlal Nehru Centre for Advanced Scientific Research
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