ADSORPTION OF AN ORGANIC MOLECULE ON A CORRUGATED BN/Rh(111) “NANOMESH”: ATOMISTIC SIMULATION USING DENSITY FUNCTIONAL THEORY

2013 ◽  
Author(s):  
J. GOMEZ DIAZ ◽  
A. P. SEITSONEN ◽  
M. IANNUZZI ◽  
J. HUTTER
Keyword(s):  
Density Functional Theory ◽  
Atomistic Simulation ◽  
Density Functional ◽  
Organic Molecule ◽  
Functional Theory

Ultrathin oxide films: CaO layers on BaO and SrO

2008 ◽  
Vol 1148 ◽  
Author(s):  
Chris E Mohn ◽  
Neil L. Allan ◽  
John H. Harding
Keyword(s):  
Density Functional Theory ◽  
Atomistic Simulation ◽  
Density Functional ◽  
Functional Theory ◽  
Bond Lengths ◽  
Simulation Techniques ◽  
Ultrathin Oxide Films ◽  
Anion Separation ◽  
Crystalline Oxides ◽  
Ultrathin Oxide

AbstractPrompted by renewed interest in the crystalline oxides-on-semiconductors interface, periodic density functional theory and atomistic simulation techniques are used to examine the formation of a layer of CaO on a BaO substrate. We examine how CaO islands which form at coverages less than 100% adjust to the substrate in which the cation-anion separation is substantially larger than in CaO itself. All Ca-O bond lengths in the island are shorter than that in bulk CaO. Corner O atoms in the islands are associated with particularly short Ca-O bond lengths, and the shape of the islands is dominated by (100) edges. Once formed, islands with intact edges will remain intact. Interactions between islands at larger coverages are also investigated and we see the formation of characteristic elliptical gaps and loops.

scholarly journals A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Density Functional Theory ◽  
Salicylic Acid ◽  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Organic Catalyst

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.

scholarly journals A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Density Functional Theory ◽  
Salicylic Acid ◽  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Organic Catalyst

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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