High-pressure phase transition of cesium chloride and cesium bromide

文献情報

出版日 2014-07-10

DOI 10.1039/C4CP02452D

インパクトファクター 3.676

著者

Shubo Wei, Chunye Zhu, Qian Li, Yuanyuan Zhou

原文を見る

要旨

The high-symmetry cubic cesium chloride (CsCl) structure with a space group of Pmm (Z = 1) is one of the prototypical AB-type compounds, which is shared with cesium halides and many binary metallic alloys. The study of high-pressure evolution of the CsCl phase is of fundamental importance in helping to understand the structural sequence and principles of crystallography. Here, we have systematically investigated the high-pressure structural transition of cesium halides up to 200 GPa using an effective CALYPSO algorithm. Strikingly, we have predicted several thermodynamically favored high-pressure phases for cesium chloride and cesium bromide (CsBr). Further electronic calculations indicate that CsCl and CsBr become metallic via band-gap closure at strong compression. The current predictions have broad implications for other AB-type compounds that likely harbor similar novel high-pressure behavior.

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.

High-pressure phase transition of cesium chloride and cesium bromide

文献情報

おすすめジャーナル

関連文献

The cubane paradigm in bioactive molecule discovery: further scope, limitations and the cyclooctatetraene complement‡

Aminophosphonates and aminophosphonic acids with tetrasubstituted stereogenic center: diastereoselective synthesis from cyclic ketimines

Solvent-free ruthenium-catalysed triflate coupling as a convenient method for selective azole-o-C–H monoarylation

Antinociceptive activity of thiazole-containing cyclized DAMGO and Leu-(Met) enkephalin analogs

Autocatalyzed three-component cyclization of polyfluoroalkyl-3-oxo esters, methyl ketones and alkyl amines: a novel approach to 3-alkylamino-5-hydroxy-5-polyfluoroalkylcyclohex-2-en-1-ones

Fluorescence-labeled neopeltolide derivatives for subcellular localization imaging

Mechanistic investigation and further optimization of the aqueous Glaser−Hay bioconjugation

Structural characteristics requisite for the ligand-based selective detection of i-motif DNA

A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation

Synthesis and evaluation of photo-activatable β-diarylsydnone-l-alanines for fluorogenic photo-click cyclization of peptides

こちらもおすすめ

カルボニル基が付いた5-氰基-1-{[(2-メチル-2-プロpanyl)オキシ]カーボンイル}1H-吲哚-2-イリド-2-ボリン酸はどのように保存すればよいですか？

tert-ブチル2-クロロメチルピリジン-3-基炭酸エステルの市場動向や研究トレンドはどうですか？

聚二季戊四醇六丙烯酸酯はどの業界で使用されていますか？

1-氯-5-硝基异喹啉の市場動向や研究トレンドはどうですか？

2-チロール-5-メチルスルフェニル-3-trifルオルメチルベンゼンはどのように合成されますか？

p-トールイルマグネシウムブロミドの物理化学的性質は何ですか？

1-(5-甲基-2-硫化素基)プロパン-1-酮の市場動向や研究トレンドはどうですか？

十一碳烯酰甘氨酸を取り扱う際の実験室安全事項は何ですか？

1H,1H-全氟-3,6-二氧杂葵-1-醇を取り扱う際の実験室安全事項は何ですか？

3-(4-(フルオロメチルオキシ)フェニル)-1,2,4-オキサジアゾール-5-カルボハイドライドは安全ですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline

4-Butoxy-2-chlorobenzoic acid

1-(3',5'-Di-O-benzoyl-2'-deoxy-2'-fluoro-b-D-arabinofuranosyl)thymine

Bis(N,N''-dimethylpiperazine)tetra[copper(I) iodide]

4-[(4-Bromophenyl)sulfonyl]thiomorpholine

おすすめサプライヤー