Coherent Clustering of GdN in Epitaxial GaN:Gd Thin Film

2013 ◽  
Vol 1554 ◽  
Author(s):  
Mingjian Wu ◽  
Steven C. Erwin ◽  
Achim Trampert
Keyword(s):  
Displacement Field ◽  
Density Functional ◽  
Dark Field ◽  
Functional Theory ◽  
Transmission Electron ◽  
High Resolution Tem ◽  
Local Lattice ◽  
Lattice Images ◽  
Favorable Configuration ◽  
Best Fit

ABSTRACTWe present an in-depth transmission electron microscopy (TEM) study about the character of the Gd atom distribution in epitaxial GaN:Gd thin films grown by molecular beam epitaxy. High-resolution TEM (HRTEM) imaging reveals local lattice distortions of dimensions of a few atom planes only. Geometric phase analysis of HRTEM lattice images quantifies the associated displacement field. The results are explained by means of thin coherently strained GdN clusters with platelet shape being located along the basal plane. This is consistent with the observations obtained from strain contrast dark-field TEM images. Theoretically derived structure models provided by calculations based on density functional theory are used to simulate the HRTEM contrast and to determine the corresponding displacement field for matching the experimental data. Best fit is achieved in case of a coherent GdN bi-layer cluster that conclusively reflects the energy favorable configuration. The formation of the platelet clusters is explainable in the framework of spinodal decomposition.

scholarly journals Ultra-small rhenium clusters supported on graphene

2015 ◽  
Vol 17 (12) ◽  
pp. 7898-7906 ◽  
Author(s):  
Orlando Miramontes ◽  
Franco Bonafé ◽  
Ulises Santiago ◽  
Eduardo Larios-Rodriguez ◽  
Jesús J. Velázquez-Salazar ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Scanning Transmission Electron Microscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dark Field ◽  
High Angle ◽  
Functional Theory ◽  
Transmission Electron ◽  
Scanning Transmission ◽  
Annular Dark Field

In this work, the adsorption of very small rhenium clusters (2–13 atoms) supported on graphene was studied by high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) in combination with density functional theory calculations.

scholarly journals Shedding Light on the Chemistry and the Properties of Münchnone Functionalized Graphene

Nanomaterials ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 1629
Author(s):  
Giulia Neri ◽  
Enza Fazio ◽  
Antonia Nostro ◽  
Placido Giuseppe Mineo ◽  
Angela Scala ◽  
...  
Keyword(s):  
Density Functional ◽  
Antimicrobial Properties ◽  
Biological Properties ◽  
Azomethine Ylide ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Pyrrole Derivatives ◽  
Transmission Electron ◽  
Scanning Transmission ◽  
Direct Functionalization

Münchnones are mesoionic oxazolium 5-oxides with azomethine ylide characteristics that provide pyrrole derivatives by a 1,3-dipolar cycloaddition (1,3-DC) reaction with acetylenic dipolarophiles. Their reactivity was widely exploited for the synthesis of small molecules, but it was not yet investigated for the functionalization of graphene-based materials. Herein, we report our results on the preparation of münchnone functionalized graphene via cycloaddition reactions, followed by the spontaneous loss of carbon dioxide and its further chemical modification to silver/nisin nanocomposites to confer biological properties. A direct functionalization of graphite flakes into few-layers graphene decorated with pyrrole rings on the layer edge was achieved. The success of functionalization was confirmed by micro-Raman and X-ray photoelectron spectroscopies, scanning transmission electron microscopy, and thermogravimetric analysis. The 1,3-DC reactions of münchnone dipole with graphene have been investigated using density functional theory to model graphene. Finally, we explored the reactivity and the processability of münchnone functionalized graphene to produce enriched nano biomaterials endowed with antimicrobial properties.

scholarly journals Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology

2011 ◽  
Vol 2011 ◽  
pp. 1-10 ◽  
Author(s):  
Laura Cecilia Bichara ◽  
Hernán Enrique Lanús ◽  
Evelina Gloria Ferrer ◽  
Mónica Beatriz Gramajo ◽  
Silvia Antonia Brandán
Keyword(s):  
Citric Acid ◽  
Force Field ◽  
Density Functional ◽  
Solid Phase ◽  
Dft Method ◽  
Electronic Charge ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atoms In Molecules Theory ◽  
Best Fit

We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G∗ and B3LYP/6-311++ methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242  together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.

scholarly journals Al5+αSi5+δN12, a new Nitride compound

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
R. Dagher ◽  
L. Lymperakis ◽  
V. Delaye ◽  
L. Largeau ◽  
A. Michon ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Density Functional ◽  
Cation Sublattice ◽  
Nitride Semiconductors ◽  
Anion Sublattice ◽  
Functional Theory ◽  
X Ray ◽  
Transmission Electron ◽  
The Family ◽  
Heteroepitaxial Layers

Abstract The family of III-Nitride semiconductors has been under intensive research for almost 30 years and has revolutionized lighting applications at the dawn of the 21st century. However, besides the developments and applications achieved, nitride alloys continue to fuel the quest for novel materials and applications. We report on the synthesis of a new nitride-based compound by using annealing of AlN heteroepitaxial layers under a Si-atmosphere at temperatures between 1350 °C and 1550 °C. The structure and stoichiometry of this compound are investigated by high resolution transmission electron microscopy (TEM) techniques and energy dispersive X-Ray (EDX) spectroscopy. Results are supported by density functional theory (DFT) calculations. The identified structure is a derivative of the parent wurtzite AlN crystal where the anion sublattice is fully occupied by N atoms and the cation sublattice is the stacking of 2 different planes along <0001>: The first one exhibits a ×3 periodicity along <11–20> with 1/3 of the sites being vacant. The rest of the sites in the cation sublattice are occupied by an equal number of Si and Al atoms. Assuming a semiconducting alloy, a range of stoichiometries is proposed, Al5+αSi5+δN12 with α being between −2/3 and 1/4 and δ between 0 and 3/4.

scholarly journals Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Qilin Guo ◽  
Yuriy Dedkov ◽  
Elena Voloshina
Keyword(s):  
Fermi Level ◽  
Density Functional ◽  
Dirac Point ◽  
State Of The Art ◽  
Structural Models ◽  
Electronic States ◽  
Density Functional Theory Calculations ◽  
Linear Dispersion ◽  
Functional Theory ◽  
Favorable Configuration

AbstractThe effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene–Mn–Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable configuration) yields massive rearrangement of the graphene-derived $$\pi $$ π bands in the vicinity of the Fermi level, the possible formation of a $$\hbox {Cu}_2$$ Cu 2 Mn alloy at the interface (a favorable configuration) preserves the linear dispersion for these bands. The deep analysis of the electronic states around the Dirac point for the graphene/$$\hbox {Cu}_2$$ Cu 2 Mn/Cu(111) system allows to discriminate between contributions from three carbon sublattices of a graphene layer in this system and to explain the bands’ as well as spins’ topology of the electronic states around the Fermi level.

Different Cerium Valence Transitions Observed by Hydrogenation of the Ternary Germanides CeRhGe and CeIrGe – Structure, Physical Properties and Chemical Bonding

2008 ◽  
Vol 63 (6) ◽  
pp. 685-694 ◽  
Author(s):  
Bernard Chevalier ◽  
Etienne Gaudin ◽  
Adel F. Al Alam ◽  
Samir F. Matar ◽  
François Weill ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Spin Fluctuation ◽  
Type Structure ◽  
Kondo Temperature ◽  
Intermediate Valence ◽  
Functional Theory ◽  
X Ray ◽  
Transmission Electron ◽  
Power Measurements

The ternary germanides CeRhGe and CeIrGe which crystallize in the orthorhombic TiNiSi-type structure, absorb hydrogen at 523 K. X-Ray powder diffraction and transmission electron microscopy indicate that the hydrides CeRhGeH1.8 and CeIrGeH1.8 adopt the hexagonal ZrBeSi-type structure. Magnetization, electrical resistivity and thermoelectric power measurements reveal that these hydrides are intermediate-valence compounds. An unusual transition from antiferromagnetic to spin fluctuation behavior occurs upon hydrogenation of CeRhGe, while on the contrary, CeIrGeH1.8 presents a Kondo temperature of 285 K smaller than that observed for CeIrGe (610 K). In order to explain these opposite valence transitions, the electronic structures of the hydrides have been selfconsistently calculated within the local spin density functional theory (LSDF). The structures are compared to those reported previously by us for CeRhGe and CeIrGe.

Study on Nanometer Size Structures in the Cr-Mo Electroplated Layer Using Transmission Electron Microscopy and Positron Lifetime Measurement

2011 ◽  
Vol 675-677 ◽  
pp. 247-250 ◽  
Author(s):  
Yoshio Tanita ◽  
Daiji Matsui ◽  
Hiroshi Fukushima
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Dark Field Image ◽  
Dark Field ◽  
High Density ◽  
Positron Annihilation Lifetime ◽  
Small Crystal ◽  
Transmission Electron ◽  
High Resolution Tem ◽  
Crystal Grains

Micro- and nano-structures of the Cr-Mo electroplated layers were studied mainly by Transmission Electron Microscopy (TEM), High Resolution TEM (HRTEM) and Positron Annihilation Lifetime Spectroscopy (PALS). These electroplated layers which were deposited in Cr-Mo electrolyte containing an organic sulfonic acid, showed surface structures having severe ups and downs of small crystal grains. Both selected area diffraction and dark-field image of TEM confirmed the presence of very small crystal grains of less than 50 nm. These small crystal grains exhibited textured structure when the electrolyte contained an organic sulfonic catalyst. PALS results indicated the presence of high density nano-size voids, and HRTEM analysis confirmed the presence of high density voids of 1 nm to 2 nm in diameter. Size and density of these nano-voids increased with the amount of catalyst in the electrolyte.

scholarly journals The origin of striation in the metastable β phase of titanium alloys observed by transmission electron microscopy

2017 ◽  
Vol 50 (3) ◽  
pp. 795-804 ◽  
Author(s):  
Jiangkun Fan ◽  
Jinshan Li ◽  
Yudong Zhang ◽  
Hongchao Kou ◽  
Jaafar Ghanbaja ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Dark Field ◽  
Atomic Scale ◽  
Intermediate Structure ◽  
Atomic Displacements ◽  
Β Phase ◽  
Transmission Electron ◽  
Modulated Structures ◽  
High Resolution Tem

For the β phase of Ti-5553-type metastable β-Ti alloys, striations in transmission electron microscopy (TEM) bright- and dark-field images have been frequently observed but their origin has not been sufficiently investigated. In the present work, this phenomenon is studied in depth from the macroscopic scale by neutron diffraction to the atomic scale by high-resolution TEM. The results reveal that the β phase contains homogeneously distributed modulated structures, intermediate between that of the β phase (cubic) and that of the α phase or the ω phase (hexagonal), giving rise to the appearance of additional diffraction spots at 1/2, 1/3 and 2/3 β diffraction positions. The intermediate structure between β and α is formed by the atomic displacements on each second {110}βplane in the \langle 1{\overline 1}0\rangle_{\beta} direction, whereas that between β and ω is formed by atomic displacements on each second and third {112}βplane in the opposite \langle 11{\overline 1}\rangle_{\beta } direction. Because of these atomic displacements, the {110}βand {112}βplanes become faulted, resulting in the streaking of β diffraction spots and the formation of extinction fringes in TEM bright- and dark-field images, the commonly observed striations. The present work reveals the origin of the striations and the intrinsic correlation with the additional electron reflections of the β phase.

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