52 citations · 103 across the 7 of their papers we have counts for
3 papers · 1 filter
Structural, Energetic, Electronic, and Vibrational Properties of Boron-Substituted Tungsten Clusters
Akshata M. Waghmare, Gautam S. Kamat, Sajeev S. Chacko +2
We report a study of the density functional theory of the structural, electronic and vibrational properties of small tungsten-boron clusters using the B3LYP exchange-correlation fu…
Hydrogen adsorption on Na-SWCNT systems
Balasaheb. J. Nagare, Darshan Habale, Sajeev Chacko +1
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and press…
Ferromagnetism in Carbon doped Zinc Oxide Systems
B. J. Nagare, Sajeev Chacko, D. G. Kanhere
We report spin polarized density functional calculations of ferromagnetic properties of a series of ZnO clusters and solid containing one or two substitutional carbon impurities. W…