Discriminative modulation of the highest occupied molecular orbital energies of graphene and carbon nanotubes induced by charging

2015 ◽  
Vol 17 (11) ◽  
pp. 7248-7254 ◽  
Author(s):  
Hongping Yang ◽  
Chi-yung Yam ◽  
Aihua Zhang ◽  
Zhiping Xu ◽  
Jun Luo ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Molecular Orbital ◽  
First Principles ◽  
Orbital Energy ◽  
First Principles Calculations ◽  
Orbital Energies ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital

First-principles calculations show that the increase in the highest occupied molecular orbital energy of a charged carbon nanotube is different from graphene.

FIRST-PRINCIPLES STUDY OF DOPED SINGLE WALL CARBON NANOTUBES

2005 ◽  
Vol 16 (09) ◽  
pp. 1363-1369
Author(s):  
YU-LIANG MAO ◽  
XIAO-HONG YAN ◽  
YANG XIAO ◽  
JUE-XIAN CAO ◽  
JUN XIANG
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Orbital ◽  
First Principles ◽  
Single Wall Carbon Nanotubes ◽  
First Principles Calculations ◽  
Single Wall Carbon ◽  
Substitutional Doping ◽  
Highest Occupied Molecular Orbital ◽  
In Doping ◽  
Donor States

We investigate boron and nitrogen substitutional doping single wall carbon nanotubes (SWCNTs) by first-principles calculations. The optimized geometres of boron and nitrogen substituted SWCNTs exhibit bamboo-like structures. Boron and nitrogen impurities form acceptor and donor states in semiconductor SWCNTs. The highest occupied molecular orbital (HOMO) indicates the trend of forming inter-tube bonds in doping SWCNTs. It may start a new way to form inter-tube bonds by doping in SWCNTs.

scholarly journals QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)

2015 ◽  
Vol 80 (8) ◽  
pp. 997-1008 ◽  
Author(s):  
Maryam Dehestani ◽  
Leila Zeidabadinejad
Keyword(s):  
Molecular Orbital ◽  
Critical Points ◽  
Structural Parameters ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Theory Approach ◽  
Topological Parameters ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) have been carried out at the B3PW91/6-31g (d) theoretical level, on bis(pyrazol-1-yl)methanes derivatives 9-(4-(di (1H-pyrazol-1-yl)-methyl)phenyl)-9H-carbazole (L) and its zinc(II) complexes: ZnLCl2 (1), ZnLBr2 (2) and ZnLI2 (3). The topological parameters derived from Bader theory were also analyzed; these are characteristics of Zn-bond critical points and also of ring critical points. The calculated structural parameters are the frontier molecular orbital energies highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), hardness (?), softness (S), the absolute electronegativity (?), the electrophilicity index (?) and the fractions of electrons transferred (?N) from ZnLX2 complexes to L. The numerous correlations and dependencies between energy terms of the Symmetry Adapted Perturbation Theory approach (SAPT), geometrical, topological and energetic parameters were detected and described.

Functionalization effect on a Pt/carbon nanotube composite catalyst: a first-principles study

2016 ◽  
Vol 18 (32) ◽  
pp. 22687-22692 ◽  
Author(s):  
Byung-Hyun Kim ◽  
Kwang-Ryeol Lee ◽  
Yong-Chae Chung ◽  
Mina Park
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Functional Groups ◽  
First Principles ◽  
Atomic Oxygen ◽  
Composite Catalyst ◽  
Atomic Nitrogen ◽  
First Principles Calculations ◽  
Surface Functional Groups ◽  
Carbon Nanotube Composite

Chemical interactions between Pt and both pristine and defective carbon nanotubes (CNTs) that were functionalized with various surface functional groups, including atomic oxygen (–O), atomic nitrogen (–N), hydroxyl (–OH) and amine (–NH2) groups, were investigated through first-principles calculations.

scholarly journals Pd-Doped SnO2-Based Sensor Detecting Characteristic Fault Hydrocarbon Gases in Transformer Oil

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Weigen Chen ◽  
Qu Zhou ◽  
Tuoyu Gao ◽  
Xiaoping Su ◽  
Fu Wan
Keyword(s):  
Molecular Orbital ◽  
Online Monitoring ◽  
Gas Sensing ◽  
Power Transformer ◽  
Transformer Oil ◽  
Orbital Energy ◽  
Hydrocarbon Gases ◽  
X Ray ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital

Methane (CH4), ethane (C2H6), ethylene (C2H4), and acetylene (C2C2) are important fault characteristic hydrocarbon gases dissolved in power transformer oil. Online monitoring these gaseous components and their generation rates can present the operational state of power transformer timely and effectively. Gas sensing technology is the most sticky and tricky point in online monitoring system. In this paper, pure and Pd-doped SnO2nanoparticles were synthesized by hydrothermal method and characterized by X-ray powder diffraction, field-emission scanning electron microscopy, and energy dispersive X-ray spectroscopy, respectively. The gas sensors were fabricated by side-heated preparation, and their gas sensing properties against CH4, C2H6, C2H4, and C2H2were measured. Pd doping increases the electric conductance of the prepared SnO2sensors and improves their gas sensing performances to hydrocarbon gases. In addition based on the frontier molecular orbital theory, the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy were calculated. Calculation results demonstrate that C2H4has the highest occupied molecular orbital energy among CH4, C2H6, C2H4, and C2H2, which promotes charge transfer in gas sensing process, and SnO2surfaces capture a relatively larger amount of electric charge from adsorbed C2H4.

scholarly journals Estudo teórico da eficiência de inibidores orgânicos de corrosão derivados do benzimidazol

2018 ◽  
Vol 1 (1) ◽  
Author(s):  
Frederico Marcondes Da Silva ◽  
Lillian Weitzel Coelho Paes
Keyword(s):  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital ◽  
Fukui Indices ◽  
Lowest Unoccupied Molecular Orbital ◽  
Quantum Parameters

The objective of this work was to evaluate the efficiency of inhibition the corrosion of two organic molecules derived from benzimidazole, specifically 2-mercaptobenzimidazole (2Mcb) and 2-phenylbenzimidazole (2Fb). The calculations were performed using the Density Functional Theory (DFT) at the B3LYP with 6-311+G(d,p) basis set. The quantum parameters correlated with the inhibition efficiency such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO) , energy gap (ΔE), electronegativity (χ), hardness (η), the fractions of electrons transferred (ΔN), electrophilicity (ω) and Fukui indices, were calculated. Calculations were performed in aqueous medium in both protonated and non-protonated forms. Theoretical results were compared with experimental data and a good correlation was found between the chemical quantum parameters and the efficiency of inhibition of the molecules. DOI: http://dx.doi.org/10.30609/JETI.2018-5270

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