density functional theory – TechConnect Briefs

Quantum Chemical Methods to Elucidate the Mechanism of a Diastereoselective Insertion-Addition Reaction of a Chiral Titanium (IV)-Schiff Base-Benzyl Complex with Hydroxyketones

Ramos B., Castriciones E.V., University of the Philippines, PH

We present our preliminary results on the quantum chemical studies carried out to elucidate the diastereoselective insertion-addition reaction of a chiral titanium(IV)-Schiff base-benzyl complex (I) with hydroxyketones (II) to form the diastereoselective insertion product (III) [...]

First principle study of Germanium and Selenium doped monolayer black phosphorus

Tejaswi Issarapu C.S., Junghare R.C., Patil G.C., Visvesvaraya National Institute of Technology Nagpur, IN

Within the framework of density functional theory, we investigate the effects of dopants germanium and selenium on the electronic properties of monolayer black phosphorus. Dopants are introduced in two possible chemisorption and substitution configuration. Findings [...]

Molecular Modeling of Low-Emissivity Materials

Schweizer S., Low J.J., Subramanian L., Scienomics, US

Reducing heat transfer through thermal radiation is of main importance for energy efficient building. The emissivity of a material plays a central role in this context. Using low-emissivity (low-e) building materials is a very efficient [...]

Adsorption of Cl adatom on Na-Decorated graphene

Yuan G., Song X., Li C., Wang J., Mimura H., Ocean University of China, CN

In this presentation, the effects of the Cl adatom on Na-decorated graphene are studied using first principles density functional theory. The adsorption energy, geometric structure, charge density difference, and density of states are calculated under [...]

Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics

Liu S.-H., Saidi W.A., Zhou Y., Fichthorn K.A., The Pennsylvania State University, US

We use dispersion-corrected density-functional theory (DFT) and classical molecular-dynamics (MD) to resolve the role of polyvinylpyrrolidone (PVP), a widely used structure-directing agent, in the shape-selective synthesis of {111}-faceted Au nanostructures. First by DFT, we consider [...]

Investigation of Optical Properties of layered MoS2

Shukla S., Saxena S., Mazur E., Indian Institute of Technology - Bombay, IN

The motivation of the research work to be presented is to investigate in details the optical properties of Molybdenum disulphide. Raman spectrum and Photoluminescence spectrum of few layers of Molybdenum disulphide have been analyzed in [...]

Tailoring Molecular Devices for its Electronic Properties

Lamba V., Engles D., Pati S.K., Haryana College of Technology & Management, Kaithal, IN

In present work we studied Conduction properties of nanoscale contacts DFT/NEGF approach. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the [...]

Comparing the Effect of 2nd Row Dopants on the Carbon Support to improve Pt Catalytic Activity and Durability

Groves M.N., Chan A.S.W., Malardier-Jugroot C., Jugroot M., Malardier-Jugroot C., Royal Military College of Canada, CA

This work outlines improvements to the Pt catalyst durability and activity by modifying the carbon catalyst support for use in the proton exchange membrane fuel cell. Computational methods have shown that nitrogen and boron dopants [...]

Novel first-principle simulations of 3D atomistic structure

Zhang D., Polizzi E., UMass, US

Modeling approaches in computational electronics have become increasingly driven by the need of more fundamental and comprehensive understanding of the nanoscale physics of system only through knowledge of the constituent atoms. First principle calculation, which [...]

Characterizing the Oxygen Reduction Reaction for the Proton Exchange Fuel Cell with with Novel Nanotechnology-based Catalyst Supports

Groves M.N., Chan A.S.W., Malardier-Jugroot C., Jugroot M., Malardier-Jugroot C., Royal Military College of Canada, CA

The oxygen reduction reaction (ORR) on the cathode of the proton exchange membrane fuel cell is still inefficient. This work will focus on the activity of the catalyst when varying the catalyst support. In the [...]