Bandgap evolution in nanographene assemblies

Literature Information

Publication Date 2021-04-20
DOI 10.1039/D1CP01030A
Impact Factor 3.676
Authors

F. Crasto de Lima, A. Fazzio


View Original

Abstract

Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we established bandgap engineering/prediction in cycloarene assemblies within a combination of density functional theory and tight-binding Hamiltonians. Our results show that the inter-molecule bond density rules the bandgap. The increase in such bond density increases the valence/conduction bandwidth decreasing the energy gap linearly. We derived an effective model that allows the interpretation of the arising energy gap for general particle-hole symmetric molecular arrangements based on inter-molecular bond strength.

Related Literature

Growth of Cu particles on a Cu2O truncated octahedron: tuning of the Cu content for efficient glucose sensing

Gang Wang, Hong Sun, Lu Ding, Gang Zhou, Zhong-Sheng Wang

2015-08-24 Paper

DOI: 10.1039/C5CP03748D

Photoinduced charge accumulation by metal ion-coupled electron transfer

Annabell G. Bonn, Oliver S. Wenger

2015-08-27 Paper

DOI: 10.1039/C5CP04718H

Energy dissipative photoprotective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides

Sundaram Arulmozhiraja, Naoki Nakatani, Akira Nakayama

2015-08-04 Paper

DOI: 10.1039/C5CP03089G

The use of multiple pseudo-physiological solutions to simulate the degradation behavior of pure iron as a metallic resorbable implant: a surface-characterization study

Ranna Tolouei, Jerome Harrison, Carlo Paternoster, Stephane Turgeon, Pascale Chevallier, Diego Mantovani

2016-06-24 Paper

DOI: 10.1039/C6CP02451C

Energy landscapes of a hairpin peptide including NMR chemical shift restraints

Joanne M. Carr, Chris S. Whittleston, David C. Wade, David J. Wales

2015-07-17 Paper

DOI: 10.1039/C5CP01259G

Front cover

Cover

DOI: 10.1039/C5CP90129D

The influence of the surface composition of mixed monolayer films on the evaporation coefficient of water

Rachael E. H. Miles, Jonathan P. Reid

2016-07-05 Paper

DOI: 10.1039/C6CP03826C

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.