From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods
Literature Information
A. Pérez-Guardiola, A. J. Pérez-Jiménez, J. C. Sancho-García
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter, i.e. cyclic oligoacene or oligophenacene molecules, and disclosing how adding layers and/or end-caps (i.e. hemifullerenes) can modify their (poly)radicaloid nature. We mostly used tight-binding and finite-temperature density-based methods, the former providing a simple but intuitive picture about their electronic structure, and the latter dealing effectively with strong correlation effects by relying on a fractional occupation number weighted electron density (ρFOD), with additional RAS-SF calculations backing up the latter results. We also explore how minor structural modifications of nanotube end-caps might influence the results, showing that topology, together with the chemical nature of the systems, is pivotal for the understanding of the electronic properties of these and other related systems.
Related Literature
Silicon nanocrystal hybrid photocatalysts as models to understand solar fuels producing assemblies
Simran S. Saund, Abha Dabak-Wakankar, Melissa K. Gish
DOI: 10.1039/D3SE01512B
Photoelectrochemical conversion of glycerol aqueous solution to value-added chemicals using Bi2Fe4O9 as a photoanode
Bruno L. da Silva, Saulo A. Carminati, Matheus B. C. Souza, Leonardo C. Soares, Claudia Longo, Pablo S. Fernández, Ana F. Nogueira
DOI: 10.1039/D3SE01045G
Optimization and kinetics of crown ether-based hydroxyl-rich organic polymers for sustainable CO2 fixation and iodine vapor adsorption
Ningning Li, Yuhang Zhang, Xuanbo Liu, Xionglei Wang, Zheng Zhu, Balaji Panchal, Shenjun Qin
DOI: 10.1039/D3SE01298K
Shaping the future of hybrid ion capacitors
Vanchiappan Aravindan, Konstantin Schutjajew, Marta Sevilla
DOI: 10.1039/D3SE90082G
In situ-fabricated quasi-solid polymer electrolytes incorporating an ionic liquid for flexible supercapacitors
Hai Lu, Peichun Wang, Yitian Ma, Meng Liu, Linqing Chang, Rui Feng, Shuliang Luo, Zhiyun Zhang, Yi Wang, Yan Yuan
DOI: 10.1039/D3SE01171B
Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study
Jovana Jakšić, Evgenija Milinković, Katarina Cvetanović, Zorana Tokić Vujošević, Vladislav Jovanov, Aleksandra Mitrović, Veselin Maslak
DOI: 10.1039/D3CP04322C
In situ construction of heterostructured CuxO@NiCoS nanoarrays for alkaline overall water splitting
Chenyu Song, Jishuang Yang, Chinnadurai Ayappan, Haitang Yang, Ruimin Xing, Shanhu Liu
DOI: 10.1039/D3SE01194A
Quantum phase transitions in skewed ladder systems
Sambunath Das, Dayasindhu Dey, Rajamani Raghunathan, Zoltan G. Soos, Manoranjan Kumar, S. Ramasesha
DOI: 10.1039/D3CP04179D
Tailoring flavin-based photosensitizers for efficient photooxidative coupling of benzylic amines
Huimin Guo, Yang Qiu, Siyu Liu, Xiangyu Zhang, Jianzhang Zhao
DOI: 10.1039/D3CP04579J
You might also like
How should waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) be handled?
Waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) ...
What industries use (2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) (CAS: 136779-26-5)?
(2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) is primarily u...
What industries use Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8)?
Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8) is used in the pharm...
How is 4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) typically synthesized?
4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) can be synthesized through seve...
What industries use 4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3)?
4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3) is used in the pharmaceu...
What are the main uses of Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) (CAS: 385815-83-8)?
Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) is primarily used in or...
Is 2-Bromo-5-nitrofuran (CAS: 823-73-4) safe?
2-Bromo-5-nitrofuran (CAS: 823-73-4) is generally considered safe when handled w...
How should 5-Bromo-2,3,4-trifluorobenzoic acid (CAS: 212631-85-1) be stored?
5-Bromo-2,3,4-trifluorobenzoic acid should be stored in a cool, dry place away f...
What are the main uses of Zinc bis(aminoacetate) (CAS: 7214-08-6)?
Zinc bis(aminoacetate) (CAS: 7214-08-6) is primarily used in the pharmaceutical ...
How should Adamantan-1-ylmethanol (CAS: 770-71-8) be stored?
Adamantan-1-ylmethanol should be stored in a cool, dry, and well-ventilated plac...
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.













![[4-(Hydroxymethyl)phenyl]acetic acid structure [4-(Hydroxymethyl)phenyl]acetic acid structure](https://static.chemtradehub.com/structs/734/73401-74-8-5a54.webp)
