Results 31 to 40 of about 47,062 (224)

Catalytic role of boron atoms in self-interstitial clustering in Si [PDF]

, 2003
Using density functional theory (DFT) calculations and kinetic simulations, we have investigated the influence of boron atoms on self-interstitial clustering in Si. From DFT calculations of neutral interstitial clusters with a single B atom (BsIn, nIn–1 +
Goddard, William A., III, Hwang, Gyeong S.   +1 more
core   +1 more source

Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping [PDF]

, 2009
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and nanotubes, 2D layers ...
Angelis F. D., Asahi R., Bahn S. R., Bavykin D. V., Cai Z.-L., Chen Y., Enyashin A. N., Gai Y., Ghicov A., Gonze X., Graciani J., Grätzel M., Hammer B., Hardmand P. J., Heller A., Hoffmann M. R., Imai H., In S., Kasuga T., Khan S. U. M., Khaselev O., Labat F., Lide D., Liu G., Marini A., Marques M., Mogilevsky G., Muscat J., Nambu A., Qu Z.-W., Salzner U., Thulin L., Valentin C. D., Zhai H.-J.   +33 more
core   +1 more source

The Boron Advantage: The Evolution and Diversification of Boron’s Applications in Medicinal Chemistry

Pharmaceuticals, 2022
In this review, the history of boron’s early use in drugs, and the history of the use of boron functional groups in medicinal chemistry applications are discussed. This includes diazaborines, boronic acids, benzoxaboroles, boron clusters, and carboranes.
Katia Messner, Billy Vuong, Geoffrey K. Tranmer   +2 more
doaj   +1 more source

Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K

Condensed Matter, 2017
For bulk three-dimensional materials, it is common for the surface to melt at a slightly lower temperature than the bulk. This is known as surface melting, and is typically due to the fact that there are fewer bonds to surface atoms.
Li-Ming Yang, Eric Ganz
doaj   +1 more source

Boron-Decorated Pillared Graphene as the Basic Element for Supercapacitors: An Ab Initio Study

Applied Sciences, 2021
In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material.
Dmitry A. Kolosov, Olga E. Glukhova
doaj   +1 more source

Co-Solvent Exfoliation of Hexagonal Boron Nitride: Effect of Raw Bulk Boron Nitride Size and Co-Solvent Composition

Nanomaterials, 2020
Exfoliation of two-dimensional boron nitride nanosheets (BNNSs) from parent bulk material has been receiving intensive attention because of its fascinating physical properties.
Xiang Nie, Guo Li, Zhao Jiang, Wei Li, Ting Ouyang, Jianfeng Wang   +5 more
doaj   +1 more source

Shouldering in B diffusion profiles in Si: Role of di-boron diffusion [PDF]

, 2003
The role of di-boron diffusion in evolution of B diffusion profiles has been investigated. We find that boron pair (B-s-B-i) diffusion can become as important as boron-interstitial pair (B-s-Si-i) diffusion when both boron concentration and annealing ...
Goddard, William A., III, Hwang, Gyeong S.   +1 more
core   +1 more source

Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages [PDF]

, 2003
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory.
A. Katz, A.F. Hebard, B. Silvi, D. G. Kanhere, D. Levine, D. Levine, D. Vanderbilt, D.M. Ceperley, D.S. Shechtman, G.B. Bachelet, H.W. Kroto, I. Boustani, I. Boustani, I. Boustani, I. Boustani, Ihsan Boustani, Ihsan Boustani, Ihsan Boustani, J. Niu, J.P. Perdew, K. Holczer, L. Hanley, L. Kleinman, M.C. Payne, M.K. Sabra, S. Becker, S. Chacko, S.J. La Placa, Vijay Kumar, Wataru Hayami   +29 more
core   +2 more sources

Structures, stability, mechanical and electronic properties of α-boron and α*-boron

AIP Advances, 2013
The structures, stability, mechanical and electronic properties of α-boron and a promising metastable boron phase (α*-boron) have been studied by first-principles calculations.
Chaoyu He, J. X. Zhong
doaj   +1 more source

Sterically Unprotected Nucleophilic Boron Cluster Reagents [PDF]

Chem, 2019
Herein, we demonstrate that the bench stable closo-hexaborate cluster anion can engage in a nucleophilic substitution reaction with a wide array of organic and main group electrophiles. The resulting molecules containing B‒C bonds can be further converted to tricoordinate boron species widely used in organic synthesis.
Xin Mu, Jonathan C. Axtell, Nicholas Bernier, Kent Kirlikovali, Dahee Jung, Alexander Umanzor, Kevin Qian, Xiangyang Chen, Katherine Bay, Monica Kirollos, Arnold L. Rheingold, K. N. Houk, Alexander Spokoyny   +12 more
openaire   +4 more sources