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The chemical reactivity of neutral, cationic, and anionic species of the gas phase B(13) cluster with molecular oxygen, O(2), was investigated using density functional theory. All three species of B(13) interact with an oxygen molecule to generate a variety of stable isomers, with those representing a dissociative chemisorption process forming the most(More)
The interaction between the nucleic acid bases – adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) – and a hydrogen-passivated silicon nanowire (SiNW) is investigated within the framework of density functional theory. The calculated binding energy of the nucleic acid bases with the SiNW shows the order: G > A C T U. This suggests that the(More)
Elastic properties of MgxTi1−xB2(0 x 1) studied by first-principles calculations David Groh,1 William J. Slough,1 Ravindra Pandey,1,* Shashi P. Karna,2 and Dattatraya Dandekar2,† 1Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA 2US Army Research Laboratory, Weapons and Materials Research Directorate, AMSRD-ARL-WM,(More)
Interactions of DNA oligomers with two categories of semiconducting nanostructureschalcogenide quantum dots (QDs) and boron nitride nanotubes (BNNTs)owing to their widespread presence in bioinspired processes are investigated using the first-principles density functional theory and continuum solvent model. The chalcogenide QDs interact strongly at their(More)
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