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

文献情報

出版日 2011-11-29

DOI 10.1039/C1CP22914A

インパクトファクター 3.676

著者

Zhiping Li, Faming Gao

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

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

文献情報

おすすめジャーナル

関連文献

Modular 2,3-diaryl-2H-azirine synthesis from ketoxime acetates via Cs2CO3-mediated cyclization

Fissisternoids A and B, two 2′,5′-quinodihydrochalcone-based meroterpenoid enantiomers with unusual carbon skeletons from Fissistigma bracteolatum

Tetra-substituted furans by a gold-catalysed tandem C(sp3)–H alkynylation/oxy-alkynylation reaction

Back cover

Elucidating the selectivity of dyotropic rearrangements of β-lactones: a computational survey

Asymmetric cycloisomerization/[3 + 2] cycloaddition for the synthesis of chiral spiroisobenzofuran-1,3′-pyrrolidine derivatives

Facile synthesis of 2,3-benzodiazepines using one-pot two-step phosphate-assisted acylation–hydrazine cyclization reactions

Rhodium(iii)-catalyzed annulation of 3-arylquinazolinones with alkynes via double C–H activation: an efficient route for quinolino[2,1-b]quinazolinones

Construction of polysubstituted spiro[2.3] or [3.3] cyclic frameworks fused with a tosylated pyrrolidine promoted by visible-light-induced photosensitization

Insight into the mechanism of the arylation of arenes via norbornene relay palladation through meta- to para-selectivity

こちらもおすすめ

環戊烷-1,3-二甲酸甲酯はどのように合成されますか？

4-メトキシ-1,2,3-スチアゼ-3,5-ジオンとは何ですか？

プロスタグランジンA2について「に適用される法規ガイドラインは何ですか？'

4-アミノ-1-ナフタレン sulfonic 酸についての物理化学的性質は何ですか？

N-GlcNAc-生物素を取り扱う際の実験室安全事項は何ですか？

3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルとは何ですか？

6-溴-1-甲基-1H-ベンゾ[d][1,2,3]三氮唑はどのように合成されますか？

4-硫代尿苷はどのように合成されますか？

ブレインナトリユリックペプチド32ラットとは何ですか？

1-(3-氮杂啶)-4-羟基哌啶双盐酸盐の物理化学的性質は何ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

5,7,8'-Trihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one

Ethyl 4-cyanobenzoate

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine

POLYGLYCERYL-3 POLYRICINOLEATE

Magnesium taurate

おすすめサプライヤー