scholarly journals High-Throughput Computation of New Carbon Allotropes with Diverse Hybridization and Ultrahigh Hardness

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 783
Author(s):  
Mohammed Al-Fahdi ◽  
Alejandro Rodriguez ◽  
Tao Ouyang ◽  
Ming Hu
Keyword(s):  
High Throughput ◽  
Vickers Hardness ◽  
First Principles ◽  
Materials Science ◽  
Building Blocks ◽  
Packing Fraction ◽  
Unit Cell ◽  
Local Potential ◽  
Carbon Allotropes ◽  
Wide Range

The discovery of new carbon allotropes with different building blocks and crystal symmetries has long been of great interest to broad materials science fields. Herein, we report several hundred new carbon allotropes predicted by the state-of-the-art RG2 code and first-principles calculations. The types of new carbon allotropes that were identified in this work span pure sp2, hybrid sp2/sp3, and pure sp3 C–C bonding. All structures were globally optimized at the first-principles level. The thermodynamic stability of some selected carbon allotropes was further validated by computing their phonon dispersions. The predicted carbon allotropes possess a broad range of Vickers’ hardness. This wide range of Vickers’ hardness is explained in detail in terms of both atomic descriptors such as density, volume per atom, packing fraction, and local potential energy throughout the unit cell, and global descriptors such as elastic modulus, shear modulus, and bulk modulus, universal anisotropy, Pugh’s ratio, and Poisson’s ratio. For the first time, we found strong correlation between Vickers’ hardness and average local potentials in the unit cell. This work provides deep insight into the identification of novel carbon materials with high Vickers’ hardness for modern applications in which ultrahigh hardness is desired. Moreover, the local potential averaged over the entire unit cell of an atomic structure, an easy-to-evaluate atomic descriptor, could serve as a new atomic descriptor for efficient screening of the mechanical properties of unexplored structures in future high-throughput computing and artificial-intelligence-accelerated materials discovery methods.

Zeolates: A Coordination Chemistry View of Metal-Ligand Bonding in Intrazeolite MOCVD Type Precursors and Semiconductor Nanoclusters

1992 ◽  
Vol 277 ◽  
Author(s):  
Geoffrey A. Ozin ◽  
Carol L. Bowes ◽  
Mark R. Steele
Keyword(s):  
Self Assembly ◽  
Materials Science ◽  
Zeolite Y ◽  
Chemical Vapour ◽  
Internal Surface ◽  
Building Blocks ◽  
Structural Features ◽  
Organic Chemical ◽  
Wide Range ◽  
Shape Selective

ABSTRACTVarious MOCVD (metal-organic chemical vapour deposition) type precursors and their self-assembled semiconductor nanocluster products [1] have been investigated in zeolite Y hosts. From analysis of in situ observations (FTIR, UV-vis reflectance, Mössbauer, MAS-NMR) of the reaction sequences and structural features of the precursors and products (EXAFS and Rietveld refinement of powder XRD data) the zeolite is viewed as providing a macrospheroidal, multidendate coordination environment towards encapsulated guests. By thinking about the α- and β-cages of the zeolite Y host effectively as a zeolate ligand composed of interconnected aluminosilicate “crown ether-like” building blocks, the materials chemist is able to better understand and exploit the reactivity and coordination properties of the zeolite internal surface for the anchoring and self-assembly of a wide range of encapsulated guests. This approach helps with the design of synthetic strategies for creating novel guest-host inclusion compounds having possible applications in areas of materials science such as nonlinear optics, quantum electronics, and size/shape selective catalysis.

O,O′-DisubstitutedN,N′-Dihydroxynaphthalenediimides (DHNDI): First Principles Designed Organic Building Blocks for Materials Science

2011 ◽  
Vol 13 (20) ◽  
pp. 5432-5435 ◽  
Author(s):  
Eric Assen B. Kantchev ◽  
Huei Shuan Tan ◽  
Tyler B. Norsten ◽  
Michael B. Sullivan
Keyword(s):  
First Principles ◽  
Materials Science ◽  
Building Blocks

scholarly journals Novel ultra-hard hexacarbon allotropes from first principles

2022 ◽  
Author(s):  
Samir F. Matar ◽  
Vladimir L. Solozhenko
Keyword(s):  
Elastic Constants ◽  
Vickers Hardness ◽  
Ground State ◽  
First Principles ◽  
Geometry Optimization ◽  
Band Gaps ◽  
Electronic Band ◽  
Carbon Allotropes ◽  
Ground State Structures ◽  
Electronic Band Structures

Novel ultra-hard hexacarbon C6 allotropes are proposed based on crystal chemistry rationale and geometry optimization onto ground state structures. Similar to diamond, the orthorhombic, tetragonal and trigonal C6 are cohesive networks of C4 tetrahedra illustrated by charge density projections exhibiting sp3-like carbon hybridization. All three allotropes are identified as mechanically (elastic constants) and dynamically (phonons) stable. The electronic band structures are characteristic of insulators with large band gaps of 4 to 5 eV, like diamond. From three different models evaluating Vickers hardness HV, all new carbon allotropes are identified as ultra-hard.

scholarly journals Transition Metal Catalyzed Azidation Reactions

Catalysts ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1173
Author(s):  
Roberto Sala ◽  
Camilla Loro ◽  
Francesca Foschi ◽  
Gianluigi Broggini
Keyword(s):  
Transition Metal ◽  
Materials Science ◽  
Building Blocks ◽  
Organic Azides ◽  
Wide Range ◽  
Carbon Carbon Bonds ◽  
Transition Metal Catalyzed ◽  
Vinyl Azides ◽  
Catalyzed Reactions ◽  
Metal Catalyzed

A wide range of methodologies for the preparation of organic azides has been reported in the literature for many decades, due to their interest as building blocks for different transformations and their applications in biology as well as in materials science. More recently, with the spread of the use of transition metal-catalyzed reactions, new perspectives have also materialized in azidation processes, especially concerning the azidation of C–H bonds and direct difunctionalization of multiple carbon-carbon bonds. In this review, special emphasis will be placed on reactions involving substrates bearing a leaving group, hydroazidation reactions and azidation reactions that proceed with the formation of more than one bond. Further reactions for the preparation of allyl and vinyl azides as well as for azidations involving the opening of a ring complete the classification of the material.

scholarly journals Blood Pressure Sensors: Materials, Fabrication Methods, Performance Evaluations and Future Perspectives

Sensors ◽  
2020 ◽  
Vol 20 (16) ◽  
pp. 4484
Author(s):  
Ahmed Al-Qatatsheh ◽  
Yosry Morsi ◽  
Ali Zavabeti ◽  
Ali Zolfagharian ◽  
Nisa Salim ◽  
...  
Keyword(s):  
Blood Pressure ◽  
Materials Science ◽  
Blood Pressure Monitoring ◽  
Wearable Sensors ◽  
Pressure Sensors ◽  
Functional Materials ◽  
Building Blocks ◽  
Clinical Use ◽  
Wide Range ◽  
Operational Life

Advancements in materials science and fabrication techniques have contributed to the significant growing attention to a wide variety of sensors for digital healthcare. While the progress in this area is tremendously impressive, few wearable sensors with the capability of real-time blood pressure monitoring are approved for clinical use. One of the key obstacles in the further development of wearable sensors for medical applications is the lack of comprehensive technical evaluation of sensor materials against the expected clinical performance. Here, we present an extensive review and critical analysis of various materials applied in the design and fabrication of wearable sensors. In our unique transdisciplinary approach, we studied the fundamentals of blood pressure and examined its measuring modalities while focusing on their clinical use and sensing principles to identify material functionalities. Then, we carefully reviewed various categories of functional materials utilized in sensor building blocks allowing for comparative analysis of the performance of a wide range of materials throughout the sensor operational-life cycle. Not only this provides essential data to enhance the materials’ properties and optimize their performance, but also, it highlights new perspectives and provides suggestions to develop the next generation pressure sensors for clinical use.

scholarly journals 25 years and still going strong: 2′-O-(pyren-1-yl)methylribonucleotides – versatile building blocks for applications in molecular biology, diagnostics and materials science

2017 ◽  
Vol 15 (46) ◽  
pp. 9760-9774 ◽  
Author(s):  
Patrick J. Hrdlicka ◽  
Saswata Karmakar
Keyword(s):  
Molecular Biology ◽  
Materials Science ◽  
Building Blocks ◽  
Biophysical Properties ◽  
The Past ◽  
Wide Range

This review highlights the synthesis, biophysical properties, and wide range of applications of oligonucleotides modified with 2′-O-(pyren-1-yl)methyl-RNA monomers reported over the past 25 years.

Factors Affecting Molecular Self-Assembly and Its Mechanism

2012 ◽  
Vol 9 (1) ◽  
pp. 43 ◽  
Author(s):  
Hueyling Tan
Keyword(s):  
Self Assembly ◽  
Building Blocks ◽  
Molecular Engineering ◽  
Molecular Structures ◽  
Polymer Science ◽  
New Approach ◽  
Factors Affecting ◽  
Dna Structures ◽  
Self Assembling ◽  
Wide Range

Molecular self-assembly is ubiquitous in nature and has emerged as a new approach to produce new materials in chemistry, engineering, nanotechnology, polymer science and materials. Molecular self-assembly has been attracting increasing interest from the scientific community in recent years due to its importance in understanding biology and a variety of diseases at the molecular level. In the last few years, considerable advances have been made in the use ofpeptides as building blocks to produce biological materials for wide range of applications, including fabricating novel supra-molecular structures and scaffolding for tissue repair. The study ofbiological self-assembly systems represents a significant advancement in molecular engineering and is a rapidly growing scientific and engineering field that crosses the boundaries ofexisting disciplines. Many self-assembling systems are rangefrom bi- andtri-block copolymers to DNA structures as well as simple and complex proteins andpeptides. The ultimate goal is to harness molecular self-assembly such that design andcontrol ofbottom-up processes is achieved thereby enabling exploitation of structures developed at the meso- and macro-scopic scale for the purposes oflife and non-life science applications. Such aspirations can be achievedthrough understanding thefundamental principles behind the selforganisation and self-synthesis processes exhibited by biological systems.

Stereospecific, Palladium-catalyzed C(sp3)–H Alkenylation and Alkynylation of a Proline Derivative Enabled by 8-Aminoquinoline as a Directing Group

2020 ◽  
Author(s):  
Aleksandra Balliu ◽  
Aaltje Roelofje Femmigje Strijker ◽  
Michael Oschmann ◽  
Monireh Pourghasemi Lati ◽  
Oscar Verho
Keyword(s):  
Carboxylic Acid ◽  
Building Blocks ◽  
Wide Range ◽  
Palladium Catalyzed ◽  
Directing Group ◽  
High Yields ◽  
Vinyl Iodides ◽  
Initial Results

<p>In this preprint, we present our initial results concerning a stereospecific Pd-catalyzed protocol for the C3 alkenylation and alkynylation of a proline derivative carrying the well utilized 8‑aminoquinoline directing group. Efficient C–H alkenylation was achieved with a wide range of vinyl iodides bearing different aliphatic, aromatic and heteroaromatic substituents, to furnish the corresponding C3 alkenylated products in good to high yields. In addition, we were able show that this protocol can also be used to install an alkynyl group into the pyrrolidine scaffold, when a TIPS-protected alkynyl bromide was used as the reaction partner. Furthermore, two different methods for the removal of the 8-aminoquinoline auxiliary are reported, which can enable access to both <i>cis</i>- and <i>trans</i>-configured carboxylic acid building blocks from the C–H alkenylation products.</p>

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

2017 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
First Principles ◽  
Data Modeling ◽  
Accurate Prediction ◽  
Index Of Refraction ◽  
Structure Theory ◽  
Organic Polymers ◽  
Number Density ◽  
Lorenz Equation ◽  
In Silico Studies ◽  
Wide Range

Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3–1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that an guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and highly economical path to determining the RI values for a wide range of organic polymers.

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