Low lattice thermal conductivity of a 5–8-peanut-shaped carbon nanotube
Literature Information
Jie Sun, Yanyan Chen, Qian Wang
5–8-defects are well-known in graphene and other 2D carbon structures, but not well-studied in one dimensional (1D) carbon materials. Here, we design a peanut-shaped carbon nanotube by assembling the 5–8-cage composed of carbon 5- and 8-membered rings, named 5–8-PSNT. Using first-principles calculations and molecular dynamics simulations, we find that 5–8-PSNT is not only thermally and dynamically stable, but also metallic. Moreover, its lattice thermal conductivity is only 95.87 W m−1 K−1, which is less than one tenth of the value of (6, 6) carbon nanotube that has a radius similar to that of 5–8-PSNT. A further analysis of the phonon properties reveals that the low lattice thermal conductivity of 5–8-PSNT arises from its low phonon group velocity, short relaxation time, large lattice vibrational mismatch and strong anharmonicity. These findings further suggest that a pentagon and an octagon as structural units can effectively modulate the properties of carbon materials.
Recommended Journals
Related Literature
Isolation and characterisation of the mixed-metal alkyl amide [(TMEDA)Na(μ-Bu)(μ-TMP)Mg(TMP)], an unexpected chelate-trapped intermediate in the formation of inverse crowns
Eva Hevia, Daniel J. Gallagher, Alan R. Kennedy, Robert E. Mulvey, Charles T. O'Hara, Christine Talmard
DOI: 10.1039/B410293B
Highly efficient epoxidation method of olefins with hydrogen peroxide as terminal oxidant, bicarbonate as a co-catalyst and oxodiperoxo molybdenum(vi) complex as catalyst
Narottam Gharah, Santu Chakraborty, Alok K. Mukherjee, Ramgopal Bhattacharyya
DOI: 10.1039/B408946D
Novel fullerene–porphyrin–fullerene triad linked by metal axial coordination: Synthesis, X-ray crystal structure, and spectroscopic characterizations of trans-bis([60]fullerenoacetato)tin(iv) porphyrin
Hyun Jung Kim, Ki-Min Park, Seong Keun Kim, Kil Suk Kim, Dongho Kim, Hee-Joon Kim
DOI: 10.1039/B411482E
Advanced selective optical sensors based on periodically organized mesoporous hybrid silica thin films
Lionel Nicole, Cédric Boissière, David Grosso, Peter Hesemann, Joël Moreau, Clément Sanchez
DOI: 10.1039/B408869G
Water-in-water mesophases for templating inorganics
Andreas Taubert, Ernst Furrer, Wolfgang Meier
DOI: 10.1039/B405610H
Photo-reversible Pb2+-complexation of thermosensitive poly(N-isopropyl acrylamide-co-spiropyran acrylate) in water
Takayuki Suzuki, Tatsuya Kato, Hiraku Shinozaki
DOI: 10.1039/B407342H
Nanoporosity of an interpenetrated NbO-type molecular framework studied by single crystal X-ray diffraction
Prasad V. Ganesan, Cameron J. Kepert
DOI: 10.1039/B409543J
Metal-chelating nanoparticles as selective fluorescent sensor for Cu2+
Rachel Méallet-Renault, Robert Pansu, Sonia Amigoni-Gerbier, Chantal Larpent
DOI: 10.1039/B407766K
Isolation and structural characterization of an optically active intermediate in the oxidative addition of methyl iodide on a rhodium(i) centre
Angelino Doppiu, Ulli Englert, Albrecht Salzer
DOI: 10.1039/B409134E
Synthesis of the ABCD and ABCDE ring systems of azaspiracid-1‡
Xiao-Ti Zhou, Rich G. Carter
DOI: 10.1039/B410092A
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
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.











![1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure 1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure](https://static.chemtradehub.com/structs/122/1226872-27-0-e037.webp)
![5'-Fluoro-[2,3'-biindolinylidene]-2',3-dione structure 5'-Fluoro-[2,3'-biindolinylidene]-2',3-dione structure](https://static.chemtradehub.com/structs/251/251903-00-1-9cb1.webp)

