140 citations · 376 across the 16 of their papers we have counts for
13 papers · 1 filter
A simple descriptor and predictor for the stable structures of two-dimensional surface alloys
Sananda Biswas, Shobhana Narasimhan
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binar…
Graphene Oxide as an Optimal Candidate Material for Methane Storage
Rajiv K. Chouhan, Kanchan Ulman, Shobhana Narasimhan
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using dens…
Spin Spirals in Surface Alloys on Ru(0001): A First-principles Study
Sananda Biswas, Gustav Bihlmayer, Shobhana Narasimhan +1
We have used ab initio density functional theory to compute the magnetic ground states of the surface alloy systems FeAu/Ru(0001) and MnAu/Ru(0001). For both systems, we fi…
Point Defects in Twisted Bilayer Graphene: A Density Functional Theory Study
Kanchan Ulman, Shobhana Narasimhan
We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are i…
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…
Lowering Effective Coordination Promotes Adsorption of NO on Rh(100) and Rh/MgO(100)surfaces
Raghani Pushpa, Prasenjit Ghosh, Shobhana Narasimhan +1
We have studied the adsorption of NO, and the coadsorption of N and O, on four physical and hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atom…