Different Charging-Induced Modulations of Highest Occupied Molecular Orbital Energies in Fullerenes in Comparison with Carbon Nanotubes and Graphene Sheets

2018 ◽  
Vol 35 (12) ◽  
pp. 127301
Author(s):  
Hong-Ping Yang ◽  
Hai-Hong Bao ◽  
Li-Li Han ◽  
Wen-Juan Yuan ◽  
Jun Luo ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Orbital ◽  
Graphene Sheets ◽  
Orbital Energies ◽  
Highest Occupied Molecular Orbital

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.

scholarly journals Defect-induced discriminative modulation of the highest occupied molecular orbital energies of graphene

AIP Advances ◽  
2015 ◽  
Vol 5 (11) ◽  
pp. 117108
Author(s):  
Wenjuan Yuan ◽  
Hongping Yang ◽  
Jun Luo ◽  
Jing Zhu
Keyword(s):  
Molecular Orbital ◽  
Orbital Energies ◽  
Highest Occupied Molecular Orbital

scholarly journals Ab InitioDensity Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Loay A. Elalfy ◽  
Walid M. I. Hassan ◽  
Wael N. Akl
Keyword(s):  
Carbon Nanotubes ◽  
Reverse Osmosis ◽  
Molecular Orbital ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Desalination ◽  
Functional Theory ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital ◽  
Dynamics Simulations

Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity, hardness, and pressure of the system are discussed. The calculations showed that the water molecule that exists inside the CNT is about 2-3 Å away from its wall. The calculations have proven that the zigzag CNTs are more efficient for reverse osmosis water desalination process than armchair CNTs as the reverse osmosis process requires pressure of approximately 200 MPa for armchair CNTs, which is consistent with the values used in molecular dynamics simulations, while that needed when using zigzag CNTs was in the order of 60 MPa.

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.

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

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