Quasiparticle and excitonic gaps of one-dimensional carbon chains

Literature Information

Publication Date 2016-04-12
DOI 10.1039/C5CP07891A
Impact Factor 3.676
Authors

E. Mostaani, N. D. Drummond, C. J. Lambert


View Original

Abstract

We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and extended polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We have therefore optimised the geometry of polyyne by directly minimising the DMC energy with respect to the lattice constant and the Peierls-induced carbon–carbon bond-length alternation. We find the bond-length alternation of polyyne to be 0.136(2) Å and the excitonic and quasiparticle gaps to be 3.30(7) and 3.4(1) eV, respectively. The DMC zone-centre longitudinal optical phonon frequency of polyyne is 2084(5) cm−1, which is consistent with Raman spectroscopic measurements for large oligoynes.

Related Literature

Back cover

Cover

DOI: 10.1039/C9OB90074H

Recent advances in tandem selenocyclization and tellurocyclization with alkenes and alkynes

Xin Wang, Chao Li, He Wang, Lei Li

2020-08-18 Review Article

DOI: 10.1039/D0QO00849D

An improved synthesis of the [5.6.7]-tricyclic core of cyrneine B and glaucopine C

Guo-Jie Wu, Xiu Han

2020-08-25 Research Article

DOI: 10.1039/D0QO00758G

Modular synthesis and immunological evaluation of suspected allergenic galactooligosaccharides

Hidde Elferink, Emiel Rossing, Linqiu Cao, Dianne J. Delsing, Andre Groeneveld, Thomas J. Boltje

2019-02-26 Communication

DOI: 10.1039/C9OB00108E

Direct remote δ-C(sp2)–H olefination of β-aryl-substituted aliphatic aldehydes via palladium/enamine co-catalysis

Rajesh Kumar, Xiaofeng Zhang

2020-08-31 Research Article

DOI: 10.1039/D0QO00911C

Iron catalyzed ketoalkylation and ketoalkylation/etherification of styrenes initiated by selective C–C bond cleavage

Meng-Ting Suo, Shuo Yang, Jun-Cheng Yang, Ze-Yu Liu, Jun-Jie Zhang, Li-Na Guo

2020-07-15 Research Article

DOI: 10.1039/D0QO00671H

Remote C(sp3)–H vinylation via radical-mediated consecutive fission of C–H and C–C bonds

Tao Niu, Shan Yang, Xinxin Wu

2020-09-02 Research Article

DOI: 10.1039/D0QO00952K

Rhodium(iii)-catalyzed carboxylate-directed ortho-selective thiolation of benzoic acids

Dongjie Wang, Kehan Zhou, Jingyu Zhang, Yingsheng Zhao

2020-09-18 Research Article

DOI: 10.1039/D0QO00940G

Nucleophile-assisted cyclization of β-propargylamino acrylic compounds catalyzed by gold(i): a rapid construction of multisubstituted tetrahydropyridines and their fused derivatives

Petr Matouš, Michal Kadaník, Marek Timoracký, Jiří Kuneš, Jana Maříková, Aleš Růžička, Milan Pour

2020-06-30 Research Article

DOI: 10.1039/D0QO00653J

You might also like

Compound Q&A

Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?

2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...

7765-11-92-(2-chloroacetamido...
Compound Q&A

Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?

2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...

62176-31-22-(Benzyloxy)-5-brom...
Compound Q&A

What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?

(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...

1159825-48-5(4-Methyl-1,2,5-oxad...
Compound Q&A

What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?

2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...

917985-54-72-(5-Hexylthiophen-2...
Compound Q&A

Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?

While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...

102771-26-64-(8-Methyl-9H-1,3-d...
Compound Q&A

What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?

The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...

851376-80-2tert-butyl 3-hydroxy...
Compound Q&A

How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?

Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...

6844-58-23,5-Diamino-1H-pyraz...
Compound Q&A

How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?

(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...

351019-18-6(6-Fluoro-3-pyridiny...
Compound Q&A

What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?

Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...

10065-79-9Dibenzyl carbonimido...
Compound Q&A

What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?

The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...

74228-83-4(beta,beta,2,3,4,5,6...

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 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.