Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds
Literature Information
Hui Chen, Yu Zhao, Taimin Cheng, Quan Li
B2CN was one of the synthesized light element compounds, which was expected to be superhard material with a metallic character due to its electron deficienct nature. However, in this work, we discovered two novel semiconducting superhard B2CN phases using particle swarm intelligence technique and first-principles calculations, which were reported to have three-dimensional and four coordinated covalent diamond-like structures. These two new phases were calculated to be dynamically stable at zero and high pressures, and can be deduced from the previously reported Pmma phase by pressure-induced structural phase transitions. More importantly, unlike the previously proposed metallic B2CN structures, these two new phases combine superhard (the calculated Vickers hardness reached ∼55 GPa) and semiconducting character. The semiconducting behavior of the newly predicted B2CN phases breaks the traditional view of the metallic character of the electron deficient diamond-like B–C–N ternary compounds. By a detail analyzation of the electron localization functions of these two new phases, three-center bonds were reported between some B, C and B atoms, which were suggested to be the primary mechanism that helps the compound overcome its electron-deficient nature and finally exhibit a semiconducting behavior.
Related Literature
Empirical determination of the absolute configuration of small chiral molecules using natural abundance 2H NMR in chiral liquid crystals
Latifa Ziani, Philippe Lesot, Abdelkhrim Meddour, Jacques Courtieu
DOI: 10.1039/B711493A
Parallel sheet structure in cyclopropane γ-peptides stabilized by C–H⋯O hydrogen bonds
M. Khurram N. Qureshi, Martin D. Smith
DOI: 10.1039/B611882H
Highly selective R,S-coordination of non racemic (1R,2R)-(1,2-dialkyl)-1,2-diamine cyclohexane derivatives to palladium dichloride
Esfandiar Rafii, Benjamin Dassonneville, Andreas Heumann
DOI: 10.1039/B613961B
Optodynamers: expression of color and fluorescence at the interface between two films of different dynamic polymers
Jean-Marie Lehn
DOI: 10.1039/B712454F
Enzymatic manipulations of DNA oligonucleotides on microgel: towards development of DNA–microgel bioassays
Shunxing Su, Carlos D. M. Filipe, Robert Pelton
DOI: 10.1039/B709817K
Protein micropatterning based on electrochemically switched immobilization of bioligand on electropolymerized film of a dually electroactive monomer
Kyuwon Kim, Jaeyang Hwang, Inwoong Seo, Tae Hwan Youn, Juhyoun Kwak
DOI: 10.1039/B609491K
Solvent-modulated reversible conversion of a [2×2]-grid into a pincer-like complex
Juan Ramírez, Adrian-Mihail Stadler, Nathalie Kyritsakas, Jean-Marie Lehn
DOI: 10.1039/B612222A
Characterizing the structure and dynamics of folded oligomers: Pulsed ESR studies of peptoid helices
Aaron T. Fafarman, Peter P. Borbat, Jack H. Freed, Kent Kirshenbaum
DOI: 10.1039/B612198E
Synthesis of Cp*CH2PPh2 and its use as a ligand for the nickel-catalysed cross-coupling reaction of alkyl halides with aryl Grignard reagents
Minoru Uemura, Hideki Yorimitsu, Koichiro Oshima
DOI: 10.1039/B612173J
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.













![9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure 9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure](https://static.chemtradehub.com/structs/153/153815-60-2-a67d.webp)
