Cargando…

The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

We present results of an unbiased structure search for the lowest energy crystalline structures of various stoichiometric iridium borides, using first-principles calculations combined with particle swarm optimization algorithms. As a result, besides three stable phases of C2/m-Ir(3)B(2), Fmm2-Ir(4)B...

Descripción completa

Detalles Bibliográficos
Autores principales:	Zhang, Jinquan, Jin, Yuanyuan, Zhang, Chuanzhao, Wang, Yanqi, Tang, Libiao, Li, Song, Ju, Meng, Wang, Jingjing, Sun, Weiguo, Dou, Xilong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9008517/ https://www.ncbi.nlm.nih.gov/pubmed/35432946 http://dx.doi.org/10.1039/d2ra01593e

Ejemplares similares

High-Pressure Synthesis of β-Ir(4)B(5) and Determination of the Compressibility of Various Iridium Borides
por: Petermüller, Benedikt, et al.
Publicado: (2018)

The geometrical structure and electronic properties of trivalent Ho(3+) doped Y(2)O(3) crystals: a first-principles study
por: Ju, Meng, et al.
Publicado: (2020)

New crystal structure prediction of fully hydrogenated borophene by first principles calculations
por: Wang, Zhiqiang, et al.
Publicado: (2017)

Designing thin film materials — Ternary borides from first principles
por: Euchner, H., et al.
Publicado: (2015)

Redetermination of the crystal structure of yttrium chromium tetraboride, YCrB(4), from single-crystal X-ray diffraction data
por: Tokuda, Makoto, et al.
Publicado: (2023)

First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W(2)CoB(2) Ternary Borides
por: Zhang, Tong, et al.
Publicado: (2019)

The structure and hardness of the highest boride of tungsten, a borophene-based compound
por: Gonzalez Szwacki, Nevill
Publicado: (2017)

Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure
por: Liu, Yuan, et al.
Publicado: (2018)

Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
por: Jin, Yuanyuan, et al.
Publicado: (2016)

Structural, mechanical and electronic properties and hardness of ionic vanadium dihydrides under pressure from first-principles computations
por: Wang, Wenjie, et al.
Publicado: (2020)

Boride-derived oxygen-evolution catalysts
por: Wang, Ning, et al.
Publicado: (2021)

A mesoporous non-precious metal boride system: synthesis of mesoporous cobalt boride by strictly controlled chemical reduction
por: Jiang, Bo, et al.
Publicado: (2019)

Crystal structures and the electronic properties of silicon-rich silicon carbide materials by first principle calculations
por: Alkhaldi, Noura D., et al.
Publicado: (2019)

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
por: Hasan, Sahib, et al.
Publicado: (2021)

An Evaluation of a Borided Layer Formed on Ti-6Al-4V Alloy by Means of SMAT and Low-Temperature Boriding
por: Yao, Quantong, et al.
Publicado: (2016)

Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations
por: Sagatov, Nursultan E., et al.
Publicado: (2021)

Atomic and electronic structures of charge-doping VO(2): first-principles calculations
por: Chen, Lanli, et al.
Publicado: (2020)

Liquid Crystal Biosensors: Principles, Structure and Applications
por: Wang, Haonan, et al.
Publicado: (2022)

Structure and Properties of High-Entropy Boride Ceramics Synthesized by Mechanical Alloying and Spark Plasma Sintering
por: Razumov, Nikolay, et al.
Publicado: (2023)

Effects of transition metals incorporated into perovskite crystals on the electronic structures and magnetic properties by first-principles calculation
por: Suzuki, Atsushi, et al.
Publicado: (2018)

Crystal structure analysis: principles and practice
por: Clegg, William, et al.
Publicado: (2009)

Evaluation of Boride Layers on C70W2 Steel Using a New Approach to Characterization of Boride Layers
por: Milinović, Andrijana, et al.
Publicado: (2022)

Structure and Properties of Copper Pyrophosphate by First-Principle Calculations
por: Majtyka-Piłat, Anna, et al.
Publicado: (2022)

Structural and Physical Properties Diversity of New CaCu(5)-Type Related Europium Platinum Borides
por: Salamakha, Leonid, et al.
Publicado: (2013)

Computational Investigation of Two-Dimensional Vanadium Boride Compounds for Na-Ion Batteries
por: Wei, Feng, et al.
Publicado: (2022)

Peptide Bond Distortions from Planarity: New Insights from Quantum Mechanical Calculations and Peptide/Protein Crystal Structures
por: Improta, Roberto, et al.
Publicado: (2011)

Elucidation of Charge Contribution in Iridium-Chelated Hydrogen-Bonding Systems
por: Balónová, Barbora, et al.
Publicado: (2021)

Photoinduced hydrogen release from hydrogen boride sheets
por: Kawamura, Reiya, et al.
Publicado: (2019)

Analysis of Wear Resistance of Borided Steel C45
por: Pashechko, Mykhaylo, et al.
Publicado: (2020)

Transition Metal Borides for All-in-One Radiation Shielding
por: Avcıoğlu, Celal, et al.
Publicado: (2023)

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound
por: Islam, Md. Arif Ul, et al.
Publicado: (2023)

Ohmic contact between iridium film and hydrogen-terminated single crystal diamond
por: Wang, Yan-Feng, et al.
Publicado: (2017)

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight
por: Ju, Meng, et al.
Publicado: (2020)

Unravelling Enzymatic Features in a Supramolecular Iridium Catalyst by Computational Calculations
por: Tomasini, Michele, et al.
Publicado: (2022)

Insights into the activity of nickel boride/nickel heterostructures for efficient methanol electrooxidation
por: Qi, Yanbin, et al.
Publicado: (2022)

Correction: Peptide Bond Distortions from Planarity: New Insights from Quantum Mechanical Calculations and Peptide/Protein Crystal Structures
por: Improta, Roberto, et al.
Publicado: (2014)

Bond softness sensitive bond-valence parameters for crystal structure plausibility tests
por: Chen, Haomin, et al.
Publicado: (2017)

Crystal structures of metallocene complexes with uranium–germanium bonds
por: Tarlton, Michael L., et al.
Publicado: (2021)

Study on Local-Structure Symmetrization of K(2)XF(6) Crystals Doped with Mn(4+) Ions by First-Principles Calculations
por: Novita, Mega, et al.
Publicado: (2023)

Reactive metal boride nanoparticles trap lipopolysaccharide and peptidoglycan for bacteria-infected wound healing
por: Meng, Yun, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_ee248mlkn14ag3takdjb1ts3d4