326 citations · 806 across the 7 of their papers we have counts for
7 papers
U-carbon: metallic and magnetic
Hong Fang, Michael Masaki, Anand B. Puthirath +6
We report the discovery of a pristine crystalline 3D carbon that is magnetic, electrically conductive and stable under ambient conditions. This carbon material, which has remained…
Dissociation dynamics of 3- and 4-nitrotoluene radical cations: Coherently driven CNO bond homolysis
Derrick Ampadu Boateng, Gennady L. Gutsev, Puru Jena +1
Monosubstituted nitrotoluenes serve as important model compounds for nitroaromatic energetic molecules such as trinitrotoluene. This work investigates the ultrafast nuclear dynamic…
Borane Derivatives: A New Class as Super and Hyperhalogens
Biswarup Pathak, Devleena Samanta, Rajeev Ahuja +1
Super and hyperhalogens are a class of highly electronegative species whose electron affinities far exceed those of halogen atoms and are important to chemical industry as oxidizin…
Theoretical study of C60 as catalyst for dehydrogenation in LiBH4
Ralph H. Scheicher, Sa Li, C. Moyses Araujo +3
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorp…
Novel electronic and magnetic properties of BN sheet decorated with hydrogen and fluorine
Jian Zhou, Qian Wang, Qiang Sun +1
First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from…
Electric Field Enhanced Hydrogen Storage on BN Sheet
J. Zhou, Q. Wang, Q. Sun +2
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as…
Giant Magnetic Moments of Nitrogen Stabilized Mn Clusters and Their Relevance to Ferromagnetism in Mn Doped GaN
B. K. Rao, P. Jena
Using first principles calculations based on density functional theory, we show that the stability and magnetic properties of small Mn clusters can be fundamentally altered by the…