Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics

2004 ◽  
Vol 108 (37) ◽  
pp. 7621-7636 ◽  
Author(s):  
Stefan Andersson ◽  
Myrta Grüning
Keyword(s):  
Chemical Reactions ◽  
Density Functionals ◽  
Barrier Heights

scholarly journals Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study

2020 ◽  
Vol 139 (12) ◽  
Author(s):  
Iogann Tolbatov ◽  
Cecilia Coletti ◽  
Alessandro Marrone ◽  
Nazzareno Re
Keyword(s):  
Theoretical Study ◽  
Structural Parameters ◽  
Platinum Complexes ◽  
Molecular Structures ◽  
Geometrical Parameters ◽  
Density Functionals ◽  
Arsenic Compounds ◽  
Energy Barriers ◽  
Barrier Heights ◽  
Benchmark Study

AbstractSeven different density functionals, including GGAs, meta-GGAs, hybrids and range-separated hybrids, and considering Grimme’s empirical dispersion correction (M06-L, M06-2X, PBE0, B3LYP, B3LYP-D3, CAM-B3LYP, ωB97X) have been tested for their performance in the prediction of molecular structures, energies and energy barriers for a class of newly developed antitumor platinum complexes involving main group heavy elements such as arsenic. The calculated structural parameters, energies and energy barriers have been compared to the available experimental data. The results show that range-separated hybrid functionals CAM-B3LYP and ωB97X give good results in predicting both geometrical parameters and isomerization energies and barrier heights and are promising new tools for the theoretical study of novel platinum(II) arsenic compounds.

Surface reactions observed by photoemission electron microscopy (PEEM)

1992 ◽  
Vol 50 (1) ◽  
pp. 286-287
Author(s):  
H.H. Rotermund
Keyword(s):  
Electron Microscopy ◽  
Electron Microscope ◽  
Work Function ◽  
Chemical Reactions ◽  
Reaction Diffusion ◽  
Dynamic Processes ◽  
Clean Surface ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
Photoemission Electron

Chemical reactions at a surface will in most cases show a measurable influence on the work function of the clean surface. This change of the work function δφ can be used to image the local distributions of the investigated reaction,.if one of the reacting partners is adsorbed at the surface in form of islands of sufficient size (Δ>0.2μm). These can than be visualized via a photoemission electron microscope (PEEM). Changes of φ as low as 2 meV give already a change in the total intensity of a PEEM picture. To achieve reasonable contrast for an image several 10 meV of δφ are needed. Dynamic processes as surface diffusion of CO or O on single crystal surfaces as well as reaction / diffusion fronts have been observed in real time and space.

Microstructure studies of tungsten silicide schottky contacts on Gaas

1987 ◽  
Vol 45 ◽  
pp. 328-329
Author(s):  
Yih-Cheng Shih ◽  
E. L. Wilkie
Keyword(s):  
Thermal Stability ◽  
Field Effect Transistors ◽  
Schottky Contact ◽  
Schottky Contacts ◽  
Excellent Thermal Stability ◽  
Barrier Heights ◽  
Gaas Substrates ◽  
Film Adhesion ◽  
Threshold Voltages ◽  
Thermal Stability Of

Tungsten silicides (WSix) have been successfully used as the gate materials in self-aligned GaAs metal-semiconductor-field- effect transistors (MESFET). Thermal stability of the WSix/GaAs Schottky contact is of major concern since the n+ implanted source/drain regions must be annealed at high temperatures (∼ 800°C). WSi0.6 was considered the best composition to achieve good device performance due to its low stress and excellent thermal stability of the WSix/GaAs interface. The film adhesion and the uniformity in barrier heights and ideality factors of the WSi0.6 films have been improved by depositing a thin layer of pure W as the first layer on GaAs prior to WSi0.6 deposition. Recently WSi0.1 has been used successfully as the gate material in 1x10 μm GaAs FET's on the GaAs substrates which were sputter-cleaned prior to deposition. These GaAs FET's exhibited uniform threshold voltages across a 51 mm wafer with good film adhesion after annealing at 800°C for 10 min.

Microwaves: Application in Electron Microscopy

1990 ◽  
Vol 48 (3) ◽  
pp. 140-141
Author(s):  
Anthony S-Y Leong ◽  
David W Gove
Keyword(s):  
Electron Microscopy ◽  
Light Microscopy ◽  
Chemical Reactions ◽  
Electromagnetic Waves ◽  
Tissue Fixation ◽  
Primary Method ◽  
Dipolar Molecules ◽  
Wide Range ◽  
Time Required ◽  
Cryostat Sections

Microwaves (MW) are electromagnetic waves which are commonly generated at a frequency of 2.45 GHz. When dipolar molecules such as water, the polar side chains of proteins and other molecules with an uneven distribution of electrical charge are exposed to such non-ionizing radiation, they oscillate through 180° at a rate of 2,450 million cycles/s. This rapid kinetic movement results in accelerated chemical reactions and produces instantaneous heat. MWs have recently been applied to a wide range of procedures for light microscopy. MWs generated by domestic ovens have been used as a primary method of tissue fixation, it has been applied to the various stages of tissue processing as well as to a wide variety of staining procedures. This use of MWs has not only resulted in drastic reductions in the time required for tissue fixation, processing and staining, but have also produced better cytologic images in cryostat sections, and more importantly, have resulted in better preservation of cellular antigens.

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