Chemical Bond in Metal Azides and Their Reactivity

Алукер, Э. Д.; Zhuravlev, Yu. N.; Zakharov, V. Yu.; Kravchenko, N. G.; Krasheninin, V. I.; Поплавной, А. С.

doi:10.1023/b:rupj.0000015242.45557.f5

Cited by 10 publications

(5 citation statements)

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“…Their electronic structure, chemical bonding, vibrational and optical properties have been investigated. [27][28][29][30][31][32][33][34][35][36][37][38][39][40] Due to its large chemical energy stored in its bulk phases, AgN 3 is one of the intensely studied members of this family. Gordienko et al 27 have studied the electronic band structure of AgN 3 by using density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

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Pentagonal monolayer crystals of carbon, boron nitride, and silver azide

Yagmurcukardes

Şahin

Kang

et al. 2015

Journal of Applied Physics

101

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In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.Flemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; FWO Pegasus Long Marie Curie Fellowship; TUBITAK (114F397

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Section: Introductionmentioning

confidence: 99%

“…Jain et al 28 calculated the energy band gap of AgN 3 as 2.95 eV. In addition, in the study by Aluker et al 29 the chemical bonding between the Ag and N atoms were studied by using a pseudopotential approach. Using a pseudoatomic orbital basis, the electronic structure of AgN 3 was also reported.…”

Section: Introductionmentioning

confidence: 99%

Pentagonal monolayer crystals of carbon, boron nitride, and silver azide

Yagmurcukardes

Şahin

Kang

et al. 2015

Journal of Applied Physics

101

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“…They pointed out that the d‐states of silver are partially responsible for the formation of a wide anionic–cationic top valence band. Afterward, Aluker et al14 investigated chemical bonding in AgN 3 and its reactivity at the DFT level with pseudopotentials and found that a significant covalent component in AgN 3 is caused by Ag d‐states. Gordienko and Poplavnoi15 studied the electronic structure of TlN 3 and AgN 3 using DFT on the basis of pseudoatomic orbitals and concluded that the degree of covalence of bond is more pronounced in TlN 3 than in AgN 3 .…”

Section: Introductionmentioning

confidence: 99%

The CRI‐CAM02UCS colour rendering index

Luo

et al. 2011

Color Research & Application

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A new colour rendering index, CRI‐CAM02UCS, is proposed. It predicts visual results more accurately than the CIE CIR‐Ra. It includes two components necessary for predicting colour rendering in one metric: a chromatic adaptation transform and uniform colour space based on the CIE recommended colour appearance model, CIECAM02. The new index gave the same ranks as those of CIE‐Ra in the six lamps tested regardless the sample sets used. It was also found that the methods based on the size of colour gamut did not agree with those based on the test‐sample method. © 2011 Wiley Periodicals, Inc. Col Res Appl, 2012

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“…Metal azides have attracted considerable attention because of their industrial applications as initial explosives, as gas generators, and even as photographic materials at low temperature. − Also, they are potentially model systems for theories of fast reactions in solids because they are chemically and structurally simple among solids that deflagrate or detonate . Silver azide is a sensitive and powerful solid explosive that is used extensively as a detonating agent for explosives. − Although much research has been done on its structure and properties, − certain aspects of its behavior are still far from being clearly understood. One such aspect is the structure and stability at high temperature.…”

Section: Introductionmentioning

confidence: 99%