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 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.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

DNA-based self-assembly of nanostructures

2017 ◽  
Author(s):  
Joshua D. Carter ◽  
Chenxiang Lin ◽  
Yan Liu ◽  
Hao Yan ◽  
Thomas H. LaBean
Keyword(s):  
Self Assembly ◽  
Materials Science ◽  
Directed Assembly ◽  
Building Blocks ◽  
Hierarchical Assembly ◽  
Synthetic Dna ◽  
Nanoscale Manufacturing ◽  
Covalently Linked ◽  
Design Construction ◽  
Proteins And Peptides

This article examines the DNA-based self-assembly of nanostructures. It first reviews the development of DNA self-assembly and DNA-directed assembly, focusing on the main strategies and building blocks available in the modern molecular construction toolbox, including the design, construction, and analysis of nanostructures composed entirely of synthetic DNA, as well as origami nanostructures formed from a mixture of synthetic and biological DNA. In particular, it considers the stepwise covalent synthesis of DNA nanomaterials, unmediated assembly of DNA nanomaterials, hierarchical assembly, nucleated assembly, and algorithmic assembly. It then discusses DNA-directed assembly of heteromaterials such as proteins and peptides, gold nanoparticles, and multicomponent nanostructures. It also describes the use of complementary DNA cohesion as 'smart glue' for bringing together covalently linked functional groups, biomolecules, and nanomaterials. Finally, it evaluates the potential future of DNA-based self-assembly for nanoscale manufacturing for applications in medicine, electronics, photonics, and materials science.

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.

Thermoelectrics by Computational Design: Progress and Opportunities

2021 ◽  
Vol 51 (1) ◽  
Author(s):  
Boris Kozinsky ◽  
David J. Singh
Keyword(s):  
First Principles ◽  
High Performance ◽  
Materials Science ◽  
Phonon Scattering ◽  
Transport Coefficients ◽  
Computational Design ◽  
Science Volume ◽  
Annual Review ◽  
Publication Date ◽  
Boltzmann Transport

The performance of thermoelectric materials is determined by their electrical and thermal transport properties that are very sensitive to small modifications of composition and microstructure. Discovery and design of next-generation materials are starting to be accelerated by computational guidance. We review progress and challenges in the development of accurate and efficient first-principles methods for computing transport coefficients and illustrate approaches for both rapid materials screening and focused optimization. Particularly important and challenging are computations of electron and phonon scattering rates that enter the Boltzmann transport equations, and this is where there are many opportunities for improving computational methods. We highlight the first successful examples of computation-driven discoveries of high-performance materials and discuss avenues for tightening the interaction between theoretical and experimental materials discovery and optimization. Expected final online publication date for the Annual Review of Materials Science, Volume 51 is August 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽  
2021 ◽  
Author(s):  
Hongping Zhang ◽  
Run Zhang ◽  
Chenghua Sun ◽  
Yan Jiao ◽  
Yaping Zhang
Keyword(s):  
Carbon Dioxide ◽  
Metal Atom ◽  
First Principles ◽  
Materials Science ◽  
2D Materials ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

scholarly journals Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer

2019 ◽  
Vol 4 (2) ◽  
pp. 37 ◽  
Author(s):  
Jelena Pešić ◽  
Igor Popov ◽  
Andrijana Šolajić ◽  
Vladimir Damljanović ◽  
Kurt Hingerl ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Materials Science ◽  
Magnesium Diboride ◽  
Poisson Ratio ◽  
Single Layer ◽  
First Principles Calculations ◽  
Significant Interest ◽  
Science Community ◽  
Fundamental Research

Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bulk MgB 2 and thin sheets of MgB 2 have been determined; however, a single layer of MgB 2 has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB 2 , based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB 2 and thoroughly describe the properties of this novel 2D material. The presence of a negative Poisson ratio, higher density of states at the Fermi level, and a good dynamic stability under strain make the MgB 2 monolayer a prominent material, both for fundamental research and application studies.

scholarly journals Ternary MOF-on-MOF heterostructures with controllable architectural and compositional complexity via multiple selective assembly

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Chao Liu ◽  
Qiang Sun ◽  
Lina Lin ◽  
Jing Wang ◽  
Chaoqi Zhang ◽  
...  
Keyword(s):  
Rational Design ◽  
Materials Science ◽  
Metal Organic Framework ◽  
Building Blocks ◽  
Selective Assembly ◽  
Assembly Strategy ◽  
Metal Organic ◽  
Site Selective ◽  
Organic Framework ◽  
The Way

Abstract Assembly of different metal-organic framework (MOF) building blocks into hybrid MOF-on-MOF heterostructures is promising in chemistry and materials science, however the development of ternary MOF-on-MOF heterostructures with controllable architectural and compositional complexity is challenging. Here we report the synthesis of three types of ternary MOF-on-MOF heterostructures via a multiple selective assembly strategy. This strategy relies on the choice of one host MOF with more than one facet that can arrange the growth of a guest MOF, where the arrangement is site-selective without homogenous growth of guest MOF or homogenous coating of guest on host MOF. The growth of guest MOF on a selected site of host MOF in each step provides the opportunity to further vary the combinations of arrangements in multiple steps, leading to ternary MOF-on-MOF heterostructures with tunable complexity. The developed strategy paves the way towards the rational design of intricate and unprecedented MOF-based superstructures for various applications.

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