Bandgap evolution in nanographene assemblies
Literature Information
F. Crasto de Lima, A. Fazzio
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
DOI: 10.1039/C5CP03748D
Photoinduced charge accumulation by metal ion-coupled electron transfer
Annabell G. Bonn, Oliver S. Wenger
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
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
DOI: 10.1039/C6CP02451C
Non-linear photoelectron effect contributes to the formation of negative matrix ions in UV-MALDI
E. Alonso, R. Zenobi
DOI: 10.1039/C6CP00649C
Surfactant free fabrication and improved charge carrier separation induced enhanced photocatalytic activity of {001} facet exposed unique octagonal BiOCl nanosheets
Zeeshan Haider, Jin You Zheng, Young Soo Kang
DOI: 10.1039/C6CP01740A
Energy landscapes of a hairpin peptide including NMR chemical shift restraints
Joanne M. Carr, Chris S. Whittleston, David C. Wade, David J. Wales
DOI: 10.1039/C5CP01259G
Unraveling the effect of La A-site substitution on oxygen ion diffusion and oxygen catalysis in perovskite BaFeO3 by data-mining molecular dynamics and density functional theory
Chi Chen, Zarah Medina Baiyee
DOI: 10.1039/C5CP03973H
The influence of the surface composition of mixed monolayer films on the evaporation coefficient of water
Rachael E. H. Miles, Jonathan P. Reid
DOI: 10.1039/C6CP03826C
You might also like
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...
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...
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...
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) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
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...
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)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
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...
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...
Source Journal
Physical Chemistry Chemical Physics

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.










![[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure [(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure](https://static.chemtradehub.com/structs/509/50918-26-8-4ce8.webp)



![tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure](https://static.chemtradehub.com/structs/101/1011482-37-3-88a5.webp)