Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride

Literature Information

Publication Date 2011-11-29
DOI 10.1039/C1CP22914A
Impact Factor 3.676
Authors

Zhiping Li, Faming Gao


View Original

Abstract

First-principle calculations of the structural, electronic, vibrational and mechanical properties of the primitive-centered tetragonal boron nitride (pct-BN) structure are performed. Results reveal that pct-BN is more energetically favorable than h-BN above the pressure of 8.8 GPa and dynamically stable at up to 120 GPa. Electronic bonding indicates that pct-BN possesses a covalent character with near-tetrahedral sp3-hybridized electronic states. Vibrational property calculations show that its characteristic sp3 Raman peaks are at 738 cm−1, 1032 cm−1 and 1155 cm−1. The mechanical failure mode of pct-BN is dominated by the shear type. The lowest peak stress of 43.1 GPa under (110) [10] shear sets an upper bound for its ideal strength. The calculated minimum hardness of pct-BN is greater than that of w-BN. Its average hardness approached that of c-BN, indicating that this novel BN allotrope is a potential superhard material.

Related Literature

Nickel catalyzed site selective C–H functionalization of α-aryl-thioamides

Debashruti Bandyopadhyay, Annaram Thirupathi, Nagsen Munjaji Dhage, Nirmala Mohanta, S. Peruncheralathan

2018-08-23 Communication

DOI: 10.1039/C8OB01712C

Novel photoactivatable substrates for Renilla luciferase imaging in vitro and in vivo

Chaochao Zhang, Lin Cheng, Gaopan Dong, Guangxi Han, Xingye Yang, Chunchao Tang, Xiang Li, Yubin Zhou, Lupei Du

2018-06-13 Communication

DOI: 10.1039/C8OB01192C

A convergent strategy towards febrifugine and related compounds

T. M. M. Maiden, N. Mbelesi, P. A. Procopiou, S. Swanson, J. P. A. Harrity

2018-05-15 Paper

DOI: 10.1039/C8OB00935J

Synthesis of δ-phosphorothiolated alcohols by photoredox/copper catalyzed remote C(sp3)–H phosphorothiolation of N-alkoxypyridinium salts

Zhipeng Zheng, Shanshan Shi, Qianru Ma, Yufei Yang, Yan Liu, Guo Tang

2021-10-02 Research Article

DOI: 10.1039/D1QO01178B

Correction: 2-Aroylquinoline-5,8-diones as potent anticancer agents displaying tubulin and heat shock protein 90 (HSP90) inhibition

Kunal Nepali, Sunil Kumar, Hsiang-Ling Huang, Fei-Chiao Kuo, Cheng-Hsin Lee, Ching-Chuan Kuo, Teng-Kuang Yeh, Yu-Hsuan Li, Jang-Yang Chang, Jing-Ping Liou, Hsueh-Yun Lee

2018-06-15 Correction

DOI: 10.1039/C8OB90080A

Highly regioselective, electrophile induced cyclizations of 2-(prop-1-ynyl)benzamides

Bhavani Shankar Chinta, Harikrishna Sanapa, Kamala Prasad Vasikarla, Beeraiah Baire

2018-04-26 Paper

DOI: 10.1039/C8OB00434J

Palladium mediated deallylation in fully aqueous conditions for native chemical ligation at aspartic and glutamic acid sites

Muhammad Jbara, Emad Eid, Ashraf Brik

2018-05-07 Communication

DOI: 10.1039/C8OB00890F

In situ phosphonium-containing Lewis base-catalyzed 1,6-cyanation reaction: a facile way to obtain α-diaryl and α-triaryl acetonitriles

Yuan Chen, Xiaoyu Ren, Yumeng Guo, Bing Yi, Hongkui Zhang, Guowei Gao, Tianli Wang

2021-11-11 Research Article

DOI: 10.1039/D1QO01501J

Gold-catalysed synthesis of phosphonate-substituted oxetan-3-ones – an easy access to highly strained HWE reagents

Shaista Tahir, Jonas F. Wunsch, Matthias Rudolph, Frank Rominger

2021-11-12 Research Article

DOI: 10.1039/D1QO01214B

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

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.