68 research outputs found
Degradation of Phosphorene in Air: Understanding at Atomic Level
Phosphorene is a promising two dimensional (2D) material with a direct band
gap, high carrier mobility, and anisotropic electronic properties.
Phosphorene-based electronic devices, however, are found to degrade upon
exposure to air. In this paper, we provide an atomic level understanding of
stability of phosphorene in terms of its interaction with O2 and H2O. The
results based on density functional theory together with first principles
molecular dynamics calculations show that O2 could spontaneously dissociate on
phosphorene at room temperature. H2O will not strongly interact with pristine
phosphorene, however, an exothermic reaction could occur if phosphorene is
first oxidized. The pathway of oxidation first followed by exothermic reaction
with water is the most likely route for the chemical degradation of the
phosphorene-based devices in air
Reactivity of neutral and charged B13 clusters with O2: A theoretical study
The chemical reactivity of neutral, cationic, and anionic species of the gas phase B13 cluster with molecular oxygen, O2, 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 stable configurations. Our results also show site-specific bonding of oxygen to the B13(+/0/-) cluster. The effect of sequential ionization on the formation of products is pronounced. In ionic B13 clusters, in addition to energetics, the spin of the reactants and products plays a vital role in determining the most favorable product channel. In addition, this study reveals a richness of phenomena requiring a unified consideration of energy, geometry, spin conversion, and details of the electronic structure not previously illustrated for the reactivity of boron clusters. © 2010 American Institute of Physics
Recommended from our members
On Limitations of Transformations Between Combinatorial Problems ; CU-CS-336-86
Multi-Touch Tablets, E-Books, and an Emerging Multi-Coding/Multi-Sensory Theory for Reading Science e-Textbooks: Considering the Struggling Reader
Pavio’s Dual-Coding Theory (1991) and Mayer’s Multimedia Principal (2000) form the foundation for proposing a multi-coding theory centered around Multi-Touch Tablets and the newest generation of e-textbooks to scaffold struggling readers in reading and learning from science textbooks. Using E. O. Wilson’s Life on Earth: An Introduction (2012) as a simulation for our essay, we theorize that text, graphics, interactive elements, and audio represent four distinct encoding schemes. Each of these encoding schemes can be used as separate but mutually supportive scaffolds to assist struggling students in reading and learning with science textbooks.The open access fee for this work was funded through the Texas A&M University Open Access to Knowledge (OAK) Fund
- …