Electronic Structure of the Azide Ion and Metal Azides

Gora, Thaddeus; Downs, D. S.; Kemmey, P. J.; Sharma, J. K. N.

doi:10.1007/978-1-4899-5007-9_6

Cited by 4 publications

(8 citation statements)

References 87 publications

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“…The negative charge of -0.57 on the end nitrogen agrees very well with the value of -0.53 predicted by Dixon and co-workers [19] by calculating the charge dependence of the lattice energies of three alkali metal azides and employing the Born-Haber cycle [2]. This value of q is also in better agreement with the general trend of binding energies vs. charge in X-ray photoelectron spectroscopy data on nitrogen compounds [20] than is the overly negative value of --0.8 often used earlier (see Ref.…”

Section: A Charge Distributions and Lattice Energysupporting

confidence: 84%

“…The experimental valance-region spectrum [22] is reproduced in Figure 3 from Ref. 2. In comparing the calculated density of states with the observed spectrum, one has to keep in mind that the II orbitals are expected to produce XPS lines 4-6 times less intense than the uorbitals due to the different cross sections for S and P symmetry [2].…”

Section: B Band Structure and Density Of Statesmentioning

confidence: 99%

“…For the interpretation of the spectrum, it is useful to recall the ground-state configuration of the azide ion [2] lu,'la,'2a,'3a,'2a,'l~~4a,'3a,'l~~ .…”

Section: B Band Structure and Density Of Statesmentioning

confidence: 99%

“…The lattice energy U, which is-for an ionic solid-the energy necessary to separate the constituent ions infinitely apart, can be calculated from the total energies in Table 11. It is an important quantity for the calculation of the enthalpy of formation employing the Born-Haber cycle [2]. For basis 4, U = 0.34888 a.u.…”

Section: A Charge Distributions and Lattice Energymentioning

confidence: 99%

“…Despite the wide range of applications and the scientific interest, comparatively few ab initio studies have focused on the electronic structure of the azide group, and none exists, to our knowledge, for a solid metal azide. Gora et al [2] gave a comprehensive review of the earlier ab initio calculations of the azide ion N; [3-91 and presented a theoretical basis for the solid-state electronic structure of metal azides, which is also discussed in a review article by Young [lo]. The most recent ab initio study of N; and of some organic azides can be found in Ref.…”

Section: Introductionmentioning

confidence: 99%

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Band structure and electronic properties of lithium azide (LiN₃)

Seel

Kunz

1991

Int J of Quantum Chemistry

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Ab initio Hartree-Fock band structure and molecular calculations have been performed to study the electronic structure of LiN3 in a monoclinic C 2/m crystal structure. The total energy, band structure, density of states, and charge densities are computed. The calculated lattice energy (energy to separate the ions infinitely apart) of 8.6 eV agrees very well with 8.45 eV deduced from Madelung and London polarizability energies. The calculated split of the N 1s core bands of 5.0 eV compares favorably with the experimental X-ray photoelectron value of 4.4 eV. This good agreement is not contributed to crystalline environment effects as proposed in earlier m studies of N; where the best values obtained were 5.1, 5.8, and 6.3 eV, but to the quality of the nitrogen core basis set. The calculated valence density of states supports one of two competing interpretations that peak 111 observed in the X-ray photoelectron spectrum arises from contaminations or other extrinsic states.

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Section: A Charge Distributions and Lattice Energysupporting

confidence: 84%

Section: B Band Structure and Density Of Statesmentioning

confidence: 99%

“…For the interpretation of the spectrum, it is useful to recall the ground-state configuration of the azide ion [2] lu,'la,'2a,'3a,'2a,'l~~4a,'3a,'l~~ .…”

Section: B Band Structure and Density Of Statesmentioning

confidence: 99%

Section: A Charge Distributions and Lattice Energymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Band structure and electronic properties of lithium azide (LiN₃)

Seel

Kunz

1991

Int J of Quantum Chemistry

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Band Structure of Sodium and Lithium Azides

Zhuravlev

Поплавной

1990

Physica Status Solidi (b)

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153LiN,, a-, P-NaN, band structure is determined by means of pseudopotential technique on the basis of localized Slater orbitals decomposed along plane waves. The nature of the complex bands and the effect of phase transition on the electron energy spectrum in NaN, are discussed. Density of states data calculated by means of energy band interpolation by Fourier symmetrized series are compared with those on photoelectron spectra of azide salts. The peculiarities of both optical and photoemission NaN, spectra are interpreted in terms of band-band electron transitions. MeTOAOM nCeBAOIIOTeHqAaJIa B 6asuce pa3JIOXeHHbIX IIO IIJIOCKAM BOJIHaM JIOKaJIU30BaHHbIX CJI3fi-TepOBCKAX op6u~aneii npOBeAeH0 BbIYACJIeHUe 30HHOfi CTPYKTYPbI LiN,, CL-, P-NaN,. 06CyXAaeTCX HaTpAX. BbI' IACJIeHHaX IIO MeTony AHTepIIOJIApOBaHAX 3HePTeTASeCKAX 3 0 H CAMMeTPM30BaHHbIMA PXAaMA Qypbe IIJIOTHOCTb COCTOXHAfi CpaBHABaeTCR C AMeIO~AMUCX B JIUTepaType @OT03JIeKTPOH-HbIMU CIIeKTpaMA a3UAHbIX COJIefi. OCO6CHHOCTA OIITAYBCKUX U I$OT03MACCAOHHbIX CIIeKTpOB a3AAa HaTPAX AHTepIIpeTApyIOTCX B TepMUHaX 30Ha-30HHbIX 3JIeKTPOHHbIX IIepeXOnOB. npupona C B X~O K SOH A BnmHue @a30~0ro nepexona Ha 3~e p r e~~~e c~~f i cneKTp ~J I~K T P O H O B B a s u~e ') Krasnaya 6, SU-650 043 Kemerovo, USSR.

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