Study of the Electronic Band Structure and Structural Stability of Al(CN)<sub>2</sub> and Si(CN)<sub>2</sub> by Density Functional Theory

Study of the Electronic Band Structure and Structural Stability of Al(CN)<sub>2</sub> and Si(CN)<sub>2</sub> by Density Functional Theory

By substituting the <i>A</i> site in <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>P</mi><msub><mn>2</mn><mn>1</mn></msub><mo>/</m...

Full description

Bibliographic Details
Main Authors:	Sok-I Tam, Pak-Kin Leong, Chi-Pui Tang, Weng-Hang Leong, Toshimori Sekine, Chi-Long Tang, Kuan-Vai Tam, Kin-Tak U
Format:	Article
Language:	English
Published:	MDPI AG 2023-05-01
Series:	Crystals
Subjects:	density functional theory crystal graph convolutional neural networks cyanide
Online Access:	https://www.mdpi.com/2073-4352/13/5/824

Similar Items

The High-Temperature Soft Ferromagnetic Molecular Materials Based on [W(CN)<sub>6</sub>(bpy)]<sup>2−/−</sup> System
by: Janusz Szklarzewicz, et al.
Published: (2022-07-01)

TmCN@C<sub>82</sub>: Monometallic Clusterfullerene Encapsulating a Tm<sup>3+</sup> Ion
by: Huichao Zhang, et al.
Published: (2023-07-01)

Poly[3-methyl-1,3-oxazolidin-2-iminium[µ<sub>3</sub>-cyanido-tri-µ<sub>2</sub>-cyanido-κ<sup>9</sup>C:N-tricuprate(I)]]
by: Leena N. Rachid, et al.
Published: (2021-07-01)

Epitaxial Growth of Diamond-Shaped Au<sub>1/2</sub>Ag<sub>1/2</sub>CN Nanocrystals on Graphene
by: Chunggeun Park, et al.
Published: (2021-12-01)

Tuning the Morphology in the Nanoscale of NH<sub>4</sub>CN Polymers Synthesized by Microwave Radiation: A Comparative Study
by: Cristina Pérez-Fernández, et al.
Published: (2021-12-01)

Poly[1,3-Dimethyltetrahydropyrimidin-2(1<i>H</i>)-iminium [tri-µ<sub>2</sub>-cyanido-κ<sup>6</sup>C:N-dicuprate(I)]]
by: Peter W. R. Corfield, et al.
Published: (2020-11-01)

Cyanide Removal by ZnTiO<sub>3</sub>/TiO<sub>2</sub>/H<sub>2</sub>O<sub>2</sub>/UVB System: A Theoretical-Experimental Approach
by: Ximena Jaramillo-Fierro, et al.
Published: (2023-11-01)

Efficiency of Adsorption and Photodegradation of Composite TiO<sub>2</sub>/Fe<sub>2</sub>O<sub>3</sub> and Industrial Wastes in Cyanide Removal
by: Blanca Margarita Amaro-Medina, et al.
Published: (2022-11-01)

Hydrogen Release and Uptake of MgH<sub>2</sub> Modified by Ti<sub>3</sub>CN MXene
by: Xiantun Huang, et al.
Published: (2023-06-01)

Arsenic content in the lead flotation concentrate in dependence on NaCN dosage
by: Magdalinović Srđana, et al.
Published: (2013-01-01)

Systematic Design of Crystal Structure for Hofmann-Like Spin Crossover Fe(L)<sub>2</sub>[Ag(CN)<sub>2</sub>]<sub>2</sub> Complexes
by: Takashi Kosone, et al.
Published: (2019-07-01)

A CO<sub>2</sub>-Mediated Conjugate Cyanide Addition to Chalcones
by: Simon Dotzauer, et al.
Published: (2020-12-01)

Structural Insights into the Two-Step Spin-Crossover Compound Fe(3,4-dimethyl-pyridine)<sub>2</sub>[Ag(CN)<sub>2</sub>]<sub>2</sub>
by: José Alberto Rodríguez-Velamazán, et al.
Published: (2019-06-01)

Kesan pH terhadap penyingkiran ion sianida daripada larutan KCN/CuCN melalui kaedah elektrolisis /
by: 327719 Saghayathevan Nadaraji
Published: (1999)

Structure and Intramolecular Mobility of Some Derivatives of Bis(thio)phosphorylated Amides in CD<sub>2</sub>Cl<sub>2</sub> and CD<sub>3</sub>CN Solutions
by: F. Kh. Karataeva, et al.
Published: (2023-12-01)

MoS<sub>2</sub>/S@g-CN Composite Electrode for L-Tryptophan Sensing
by: Theophile Niyitanga, et al.
Published: (2023-11-01)

Vapochromic Behaviour of M[Au(CN)2]2-Based Coordination Polymers (M = Co, Ni)
by: Daniel B. Leznoff, et al.
Published: (2012-03-01)

From K<sub>6</sub>[Re<sub>6−x</sub>Mo<sub>x</sub>S<sub>8</sub>(CN)<sub>5</sub>] Solid Solution to Individual Cluster Complexes: Separation and Investigation of [Re<sub>4</sub>Mo<sub>2</sub>S<sub>8</sub>(CN)<sub>6</sub>]<sup>n−</sup> and [Re<sub>3</sub>Mo<sub>3</sub>S<sub>8</sub>(CN)<sub>6</sub>]<sup>n−</sup> Heterometallic Clusters
by: Tatiana I. Lappi, et al.
Published: (2023-08-01)

Synthesis and Characterization of Iron Bispyridine Bisdicyanamide, Fe[C<sub>5</sub>H<sub>5</sub>N]<sub>2</sub>[N(CN)<sub>2</sub>]<sub>2</sub>
by: Laura Henrich, et al.
Published: (2023-06-01)

Hydrocarbon Oxidation Depth: H<sub>2</sub>O<sub>2</sub>/Cu<sub>2</sub>Cl<sub>4</sub>·2DMG/CH<sub>3</sub>CN System
by: Igor Yu. Shchapin, et al.
Published: (2022-04-01)

Formation of Nanostructured Carbon from [Ni(NH<sub>3</sub>)<sub>6</sub>]<sub>3</sub>[Fe(CN)<sub>6</sub>]<sub>2</sub>
by: Denis P. Domonov, et al.
Published: (2020-02-01)

Cyanide Complexes Based on {Mo<sub>6</sub>I<sub>8</sub>}<sup>4+</sup> and {W<sub>6</sub>I<sub>8</sub>}<sup>4+</sup> Cluster Cores
by: Aleksei S. Pronin, et al.
Published: (2020-12-01)

Anomalous Pressure Effects on the Electrical Conductivity of the Spin Crossover Complex [Fe(pyrazine){Au(CN)<sub>2</sub>}<sub>2</sub>]
by: Andrei-Cristian Gheorghe, et al.
Published: (2020-07-01)

Enhancement of Carrier Migration by Monolayer MXene Structure in Ti<sub>3</sub>CN/TiO<sub>2</sub> Heterojunction to Achieve Efficient Photothermal Synergistic Transformation of CO<sub>2</sub>
by: Chenxuan Zhu, et al.
Published: (2024-01-01)

Enhancing Free Cyanide Photocatalytic Oxidation by rGO/TiO<sub>2</sub> P25 Composites
by: Elim Albiter, et al.
Published: (2022-07-01)

Pressure-Tuned Superconducting Dome in Chemically-Substituted <i>κ</i>-(BEDT-TTF)<sub>2</sub>Cu<sub>2</sub>(CN)<sub>3</sub>
by: Yohei Saito, et al.
Published: (2021-07-01)

The FFLO State in the Dimer Mott Organic Superconductor κ-(BEDT-TTF)<sub>2</sub>Cu[N(CN)<sub>2</sub>]Br
by: Shusaku Imajo, et al.
Published: (2021-11-01)

Preparation and Characterization of SiO<sub>2</sub>/SiCN Core-shell Ceramic Microspheres
by: ZHANG Hai-yuan, et al.
Published: (2017-05-01)

Synthesis of Starch-Based Ag<sub>2</sub>[Fe (CN)<sub>5</sub>NO] Nanoparticles for Utilization in Antibacterial and Wound-Dressing Applications
by: Yuting Lu, et al.
Published: (2024-01-01)

Semiempirical Potential in Kinetics Calculations on the HC<sub>3</sub>N + CN Reaction
by: Emília Valença Ferreira de Aragão, et al.
Published: (2022-04-01)

A Chain of Vertex-Sharing {Co<sup>III</sup><sub>2</sub>Co<sup>II</sup><sub>2</sub>}<sub>n</sub> Squares with Single-Ion Magnet Behavior
by: Maria-Gabriela Alexandru, et al.
Published: (2023-05-01)

Heterostructured g-CN/TiO<sub>2</sub> Photocatalysts Prepared by Thermolysis of g-CN/MIL-125(Ti) Composites for Efficient Pollutant Degradation and Hydrogen Production
by: Batukhan Tatykayev, et al.
Published: (2020-07-01)

Catalytic Activity of Thermolyzed [Co(NH<sub>3</sub>)<sub>6</sub>][Fe(CN)<sub>6</sub>] in CO Hydrogenation Reaction
by: Alevtina N. Gosteva, et al.
Published: (2021-06-01)

Effect of Doping TiO<sub>2</sub> NPs with Lanthanides (La, Ce and Eu) on the Adsorption and Photodegradation of Cyanide—A Comparative Study
by: Ximena Jaramillo-Fierro, et al.
Published: (2023-03-01)

Electronic Heat Capacity and Lattice Softening of Partially Deuterated Compounds of κ-(BEDT-TTF)<sub>2</sub>Cu[N(CN)<sub>2</sub>]Br
by: Yuki Matsumura, et al.
Published: (2021-12-01)

Phenylacetonitrile (C<sub>6</sub>H<sub>5</sub>CH<sub>2</sub>CN) Ionic Liquid Blends as Alternative Electrolytes for Safe and High-Performance Supercapacitors
by: Flavien Ivol, et al.
Published: (2020-06-01)

Co-Precipitation Synthesis of Co<sub>3</sub>[Fe(CN)<sub>6</sub>]<sub>2</sub>·10H<sub>2</sub>O@rGO Anode Electrode for Lithium-Ion Batteries
by: Daming Sun, et al.
Published: (2022-07-01)

CO<sub>2</sub> Hydrogenation over Fe-Co Bimetallic Catalyst Derived from the Thermolysis of [Co(NH<sub>3</sub>)<sub>6</sub>][Fe(CN)<sub>6</sub>]
by: Alevtina N. Gosteva, et al.
Published: (2023-11-01)

The 25 kDa H<sub>CN</sub> Domain of Clostridial Neurotoxins Is Indispensable for Their Neurotoxicity
by: Julian Deppe, et al.
Published: (2020-11-01)

Crystal structure of poly[N,N-diethyl-2-hydroxyethan-1-aminium [μ3-cyanido-κ3C:C:N-di-μ-cyanido-κ4C:N-dicuprate(I)]]
by: Peter W. R. Corfield, et al.
Published: (2016-07-01)