Crystal structures and superconductivity of technetium hydrides under pressure

Literature Information

Publication Date 2016-09-27
DOI 10.1039/C6CP05702K
Impact Factor 3.676
Authors

Xiaofeng Li, Hanyu Liu, Feng Peng


View Original

Abstract

Guided by a simple strategy in search of new superconducting materials, we have performed extensive simulations on crystal structures and electronic properties of Tc–H compounds at high pressures. Three stoichiometries, namely TcH, TcH2, and TcH3, were predicted to be stable under high pressure. The chemical bonding characters of Tc–H compounds were investigated by introducing the electron localization function and electronic projected density of states, which show that the stable Tc–H compounds including TcH, TcH2 and TcH3 are all classified as ionic crystals as a result of Tc → H charge transfer. Based on the Bardeen–Cooper–Schrieffer theory and estimated from the Allen–Dynes modified McMillan equation, the superconducting critical temperature (Tc) values of the I4/mmm phase for TcH2 are 5 K at 100 GPa and 11 K at 200 GPa. Moreover, it is found that Cmcm-TcH2 and P42/mmc-TcH3 at 300 GPa have Tc values of 9 K and 10 K, respectively. Our current results significantly enrich the crystal structures of the Tc–H system and provide a further understanding of their structural features and physical properties.

Related Literature

Reversible lithium insertion and copper extrusion in layered oxysulfides

Oliver J. Rutt, Gareth R. Williams, Simon J. Clarke

2006-06-06 Communication

DOI: 10.1039/B605105G

Nanomechanical properties of reversed surfactant bilayers formed in micrometre-sized holes

Jian Jin, Yukihiro Sugiyama, Keita Mitsui, Hideo Arakawa, Izumi Ichinose

2008-01-14 Communication

DOI: 10.1039/B717485C

Studies on the direct electrochemistry of hemoglobin immobilized by yeast cells

Junhui Xu

2006-06-06 Communication

DOI: 10.1039/B606429A

“Click”-functionalization of conducting poly(3,4-ethylenedioxythiophene) (PEDOT)

Hang-Beom Bu, Günther Götz, Egon Reinold, Astrid Vogt, Sylvia Schmid, Raúl Blanco, Jose L. Segura, Peter Bäuerle

2008-01-16 Communication

DOI: 10.1039/B718077B

Regulation of α-chymotrypsin activity on the surface of substrate-functionalized gold nanoparticles

Chang-Cheng You, Rochelle R. Arvizo, Vincent M. Rotello

2006-06-02 Communication

DOI: 10.1039/B605508G

New palladium-catalyzed aerobic oxidative cleavage and cyclization of N-aryl peptide derivatives

Laurent El Kaïm, Rocio Gamez-Montaño, Laurence Grimaud, Tannya Ibarra-Rivera

2008-01-18 Communication

DOI: 10.1039/B716849G

Biomimetic synthesis of marine sponge metabolite spiculoic acid A and establishment of the absolute configuration of the natural product

James E. D. Kirkham, Victor Lee, Jack E. Baldwin

2006-06-12 Communication

DOI: 10.1039/B607035C

A mild and convenient synthesis of N-carbobenzyloxy ketimines

Jun-ichi Matsuo, Yumi Tanaki, Aimi Kido, Hiroyuki Ishibashi

2006-06-01 Communication

DOI: 10.1039/B605882E

Stereoselective coordination of ditopic phospholyl-azahelicenes: a novel approach towards structural diversity in chiral π-conjugated assemblies

Wenting Shen, Sébastien Graule, Jeanne Crassous, Christophe Lescop, Heinz Gornitzka, Régis Réau

2007-12-18 Communication

DOI: 10.1039/B714340K

Second harmonic generation from multilayered hybrid polymer nanoassemblies enhanced by coupled surface plasmon resonance

Miki Ishifuji, Masaya Mitsuishi, Tokuji Miyashita

2007-10-24 Communication

DOI: 10.1039/B714832A

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

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.