Fullerenes generated from porous structures

Literature Information

Publication Date 2014-10-03
DOI 10.1039/C4CP03529A
Impact Factor 3.676
Authors

Ricardo Paupitz, Chad E. Junkermeier, Adri C. T. van Duin, Paulo S. Branicio


View Original

Abstract

A class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structural properties of these molecules. Our calculations predict that these structures can be stable up to temperatures of 2500 K. The atomization energies of carbon structures are predicted to be in the range of 0.45 eV per atom to 12.11 eV per atom (values relative to the C60 fullerene), while the hexagonal boron nitride analogues have atomization energies between −0.17 eV per atom and 12.01 eV per atom (compared to the B12N12 fullerene). Due to their high porosity, these structures may be good candidates for gas storage and/or molecular encapsulation.

Related Literature

The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

Simone Salustro, Giuseppe Sansone, Claudio M. Zicovich-Wilson, Yves Noël, Lorenzo Maschio, Roberto Dovesi

2017-05-23 Paper

DOI: 10.1039/C7CP00093F

Oxygen diffusion in ceria doped with rare-earth elements

Johan O. Nilsson, Mikael Leetmaa, Sergei I. Simak

2017-05-12 Paper

DOI: 10.1039/C6CP06460D

Strain engineering of electronic structures and photocatalytic responses of MXenes functionalized by oxygen

S. A. Khan, B. Amin, Li-Yong Gan, Iftikhar Ahmad

2017-05-10 Paper

DOI: 10.1039/C7CP02513K

Interface passivation and electron transport improvement of polymer solar cells through embedding a polyfluorene layer

Shujun Li, Zhiqi Li, Chunyu Liu, Xinyuan Zhang, Zhihui Zhang, Wenbin Guo, Liang Shen, Shengping Ruan, Liu Zhang

2017-05-15 Paper

DOI: 10.1039/C7CP01326D

Establishing the link between fibril formation and Raman optical activity spectra of insulin

Shigeki Yamamoto, Petr Bouř

2017-05-11 Paper

DOI: 10.1039/C7CP01556A

Thionine–graphene oxide covalent hybrid and its interaction with light

Ewelina Krzyszkowska, Justyna Walkowiak-Kulikowska, Sven Stienen, Aleksandra Wojcik

2017-05-22 Paper

DOI: 10.1039/C7CP01267E

Dissection of H-bonding interactions in a glycolic acid–water dimer

Dan Shen, Zhen Tang, Wei Wu, Peifeng Su, Yong Xia, Zhijun Yang, Carl O. Trindle

2017-05-03 Paper

DOI: 10.1039/C7CP02234D

A novel anion doping strategy to enhance upconversion luminescence in NaGd(MoO4)2:Yb3+/Er3+ nanophosphors

Dekang Xu, Hao Lin, Lu Yao, Shenghong Yang, Yuanzhi Shao, Yueli Zhang, Zhenqiang Chen

2017-05-25 Paper

DOI: 10.1039/C7CP00855D

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.