scholarly journals Strong covalent bonding between two graphene layers

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
P. L. de Andres ◽  
R. Ramírez ◽  
J. A. Vergés
Keyword(s):  
Covalent Bonding ◽  
Graphene Layers ◽  
Strong Covalent Bonding

Intrinsic Brittlement of Mo3Si by First-Principle Calculations

2013 ◽  
Vol 747-748 ◽  
pp. 63-68 ◽  
Author(s):  
Lai Qi Zhang ◽  
Wei Du ◽  
Meng Wang ◽  
Yong Ming Hou ◽  
Xiao Dong Ni ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Covalent Bonding ◽  
First Principle ◽  
Nearest Neighbour ◽  
Experiment Data ◽  
First Principle Calculations ◽  
Strong Covalent Bonding ◽  
Good Agreement

First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.

Strong Covalent Bonding for Enhanced Negative Thermal Expansion in (1 – x)PbTiO3–xBiGaO3

2020 ◽  
Vol 124 (37) ◽  
pp. 20445-20449 ◽  
Author(s):  
Tao Yang ◽  
Yilin Wang ◽  
Longlong Fan ◽  
Na Wang ◽  
Kun Lin ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Negative Thermal Expansion ◽  
Covalent Bonding ◽  
Strong Covalent Bonding

The role of added pyridine in substitution reactions of triphenylmethyl chloride in benzene solution

1967 ◽  
Vol 45 (13) ◽  
pp. 1497-1503
Author(s):  
K. T. Leffek ◽  
R. G. Waterfield
Keyword(s):  
Quaternary Ammonium ◽  
Benzene Solution ◽  
Alkyl Halide ◽  
Covalent Bonding ◽  
Kinetic Investigation ◽  
Exchange Reactions ◽  
Substitution Reactions ◽  
Kinetics Of ◽  
Strong Covalent Bonding

A detailed kinetic investigation has been made of the specific role of pyridine when added to the methanolysis and radiochloride exchange reactions of triphenylmethyl chloride in benzene. It is concluded that neither of the two proposals in the literature, i.e. that it reacts with the alkyl halide to form a quaternary ammonium salt or that it has no effect whatever except to take up the hydrogen chloride product, is correct. The present results indicate that pyridine forms a complex with the triphenylmethyl chloride, without strong covalent bonding, which has a distinctive effect on the kinetics of the reactions.

scholarly journals First-principles Study of Vickers Hardness and Thermodynamic Properties of Ti3SnC2 Polymorphs

2015 ◽  
Vol 7 (3) ◽  
pp. 53-64 ◽  
Author(s):  
M. A. Rayhan ◽  
M. A. Ali ◽  
S. H. Naqib ◽  
A. K. M. A. Islam
Keyword(s):  
Thermodynamic Properties ◽  
Vickers Hardness ◽  
First Principles ◽  
Applied Pressure ◽  
Theoretical Data ◽  
Debye Model ◽  
Covalent Bonding ◽  
First Principles Calculations ◽  
Specific Heats ◽  
Strong Covalent Bonding

We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic and metallic types. The strong covalent bonding is mainly responsible for high Vickers hardness of Ti3SnC2 polymorphs. Thermodynamic properties are studied using the quasi-harmonic Debye model. The variation of bulk modulus, thermal expansion coefficient, specific heats, and Debye temperature with applied pressure (P) and temperature (T) are investigated systematically within the ranges of 0 - 50 GPa and 0 - 1000 K. The calculated results have been compared with available experimental and theoretical data.

Efficient Cu catalyst for 5-hydroxymethylfurfural hydrogenolysis by forming Cu–O–Si bonds

2020 ◽  
Vol 10 (21) ◽  
pp. 7323-7330
Author(s):  
Yifeng Zhu ◽  
Xiao Kong ◽  
Bo Peng ◽  
Luping Li ◽  
Zhen Fang ◽  
...  
Keyword(s):  
Covalent Bonding ◽  
Cu Catalyst ◽  
Strong Covalent Bonding

Strong covalent bonding (Cu–O–Si) modulates the Cu status and boosts the C–O hydrogenolysis.

Density Functional Simulations of Physisorbed and Chemisorbed Single Graphene Layers on 4H-SiC (0001), (000-1) and 4H-SiC:H Surface

2010 ◽  
Vol 645-648 ◽  
pp. 619-622 ◽  
Author(s):  
Jonathan P. Goss ◽  
Patrick R. Briddon ◽  
Nicolas G. Wright ◽  
Alton B. Horsfall
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Dispersion Relation ◽  
Density Functional ◽  
Covalent Bonding ◽  
Simulation System ◽  
Graphene Layers ◽  
Graphene Electron ◽  
Electron Dispersion

The nature of the interaction between the substrate and the graphene is critical in terms of impact upon the graphene electron dispersion relation, and in terms of charge transfer. We present here the results of density functional simulations of 4H-SiC–graphene heterostructures using large, periodic simulation supercells. We show that covalent bonding between the substrate and graphene leads both to changes in the electronic structure, and extensive charge transfer, but that the larger simulation system yields qualitatively different electronic structure to that from the more usual p3 × p3R30◦ cell.

Electronic properties of SmxSr1−xMnO3 for solid oxide fuel cell application — a first-principles study

2021 ◽  
Author(s):  
S. Vijayalakshmi ◽  
S. Mahalakshmi ◽  
M. Muthujothi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Conductivity ◽  
Covalent Bonding ◽  
Solid Oxide ◽  
First Principles Calculation ◽  
Oxide Fuel ◽  
Metallic Behavior ◽  
Fuel Cell Application ◽  
Strong Covalent Bonding

Electronic properties of orthorhombic SSM ([Formula: see text] and monoclinic SSM ([Formula: see text] are investigated using the first-principles calculation. The half-metallic behavior that leads to the mixed ionic and electronic conductivity (MIEC) property is identified in orthorhombic SSM. In addition, the strong covalent bonding between [Formula: see text]-p and [Formula: see text]-s orbitals of orthorhombic SSM is identified from the PDOS plot. The strong covalent bonding enhances the [Formula: see text] molecular adsorption on Mn atom. On the other hand, monoclinic SSM shows the pure conducting behavior and there is no covalent bonding between Mn and O atoms. Thus, the results suggest that the half-metal Sm[Formula: see text]Sr[Formula: see text]MnO3 might be a suitable cathode material for intermediate-temperature solid oxide fuel cells.

Magnetooptics of graphene layers

2012 ◽  
Vol 182 (11) ◽  
pp. 1223-1228 ◽  
Author(s):  
L.A. Falkovsky
Keyword(s):  
Graphene Layers

Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host

2020 ◽  
pp. 1-18
Author(s):  
Moorthiraman Murugan ◽  
Rajaram Rajamohan ◽  
Arumugam Anitha ◽  
Madi Fatiha
Keyword(s):  
Covalent Bonding ◽  
Bonding Interaction
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