Calculations of electronic structure and density of states of ideal and disordered silicon clusters

Grekhov, A. M.; Gun'ko, V.М.; Klapchenko, G. M.; Tsyashchenko, Yu. P.

doi:10.1007/bf00516581

Cited by 3 publications

(6 citation statements)

References 14 publications

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“…The binding energies and equilibrium distances for the Si-H bond are presented in table 1 for each structure, along with the data reported in [27]. The results of the present work on the localization of hydrogen atoms at a vacancy are in good agreement with the data of other authors [25,27]. However, this energy minimum, corresponding to the positions of all the four hydrogen atoms at a distance of 1.03 Å from the vacancy centre and equilibrium Si-H distance of 1.54 Å, is a local one.…”

Section: Localization Of Hydrogen At a Vacancysupporting

confidence: 88%

“…It is seen from table 1 that these hydrogen atoms have higher binding energies than the hydrogen atoms localized inside the vacancy. Let us compare our data with the results of [25]. In that work, it was found after optimization of the geometrical parameters that hydrogen atoms move outward from the vacancy by 0.28 Å and are arranged within the vacancy with T d symmetry.…”

Section: Localization Of Hydrogen At a Vacancymentioning

confidence: 73%

“…It was found that the favoured positions for the four hydrogen atoms are on the Si-Si bonds between the silicon atoms having dangling bonds and the atoms of the next row, so that the vacancy cavity remains empty (figure 1(a)). Since this configuration of hydrogen at a vacancy is different from the previously reported one [1,[25][26][27], we have performed a thorough comparison of Si-H bonding energies for different localizations of hydrogen atoms; also, we calculated the parameters of symmetrical Si-H oscillations for the localization obtained and compared them with those calculated in [27] and with experimental results [28][29][30][31].…”

Section: Localization Of Hydrogen At a Vacancymentioning

confidence: 99%

“…This result is consistent with our calculations for the first case, but it does not indicate any possibility of hydrogen localization between the nearest and second-nearest silicon neighbours of the vacancy. However, the authors of [25] used the cluster [(V + H 4 )Si 4 Si 12 H 36 ], which did not include the third and fourth layers of silicon around the vacancy and thus did not allow searching for the optimum configuration for hydrogen localization between the first and second layers.…”

Section: Localization Of Hydrogen At a Vacancymentioning

confidence: 99%

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Quantum chemical investigations of atomic hydrogen effect on Frenkel pairs annihilation in silicon

Nazarov

Pinchuk

Lysenko

et al. 1996

Modelling Simul. Mater. Sci. Eng.

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The SCF MO LCAO method in the valence approach with neglect of diatomic differential overlap (NDDO) is used to study the effect of atomic hydrogen on the silicon lattice relaxation in the nearest vicinity of a vacancy. It is shown that hydrogen atoms are localized mainly as second-nearest neighbours of the vacancies on the Si - Si bond, which results in a significant extension of the vacancy region. The potential barrier height and its dependence on the vacancy charge state were calculated for Frenkel pair annihilation with a hydrogenated vacancy in the cases of hydrogen localization inside and outside the vacancy. The results substantiate a model of enhanced annihilation of Frenkel pairs in hydrogenated crystalline Si.

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Section: Localization Of Hydrogen At a Vacancysupporting

confidence: 88%

Section: Localization Of Hydrogen At a Vacancymentioning

confidence: 73%

Section: Localization Of Hydrogen At a Vacancymentioning

confidence: 99%

Section: Localization Of Hydrogen At a Vacancymentioning

confidence: 99%

See 2 more Smart Citations

Quantum chemical investigations of atomic hydrogen effect on Frenkel pairs annihilation in silicon

Nazarov

Pinchuk

Lysenko

et al. 1996

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…The DOS simply takes into account Gaussian broadening function [34]. This quantity for different double-zeta and triple-zeta basis sets, calculated using Gausssum [23] with FWHM=0.2eV, are shown in Figs.…”

Section: Density Of Statesmentioning

confidence: 99%

Impact of measurement error on maximum hybrid exponentially weighted moving average control chart

Noor‐ul‐Amin

Javaid²,

Hanif

2021

Scientia Iranica

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The UV-Vis absorption spectra of the discrete magnetic molecules [py.H] 3 [FeBr 4 ] 2 Br were calculated based on density functional theory with B3LYP exchange-correlation functional in acetonitrile solution. The molecule was dissolved dilutely in acetonitrile to ensure that its experimental response can be attributed to a single dispersed molecule without significant interaction to other molecules. The experimental UV-Vis absorption spectra show four typical peaks in UV region and three peaks in visible region. A number of different basis sets are employed to compare the experimental data with the theoretical absorption spectra on different levels of basis sets. The comparison of experimental data with theoretical computation shows that choosing 6-311++G** improves computational results mainly in visible region and makes little differences between results based on DFT and TDDFT in other wavelength domains, especially in UV wavelengths. The simulated results are of importance in simulating the response of these molecular magnets as a discrete asymmetric unit to applied light.

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Simulation of bulk silicon crystals and Si(111) surfaces with application to a study of fluorine coverage of the surfaces

et al. 1993

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Computational efficiency for the simulation of bulk crystals and surfaces is highly desirable. In an effort to study semiconductor crystals, we present a self-consistent treatment for the simulation of silicon crystals and surfaces based on the combination of a siligen model and a semiempirical Hamiltonian method. An artificial atom called siligen is introduced for the application of the semiempirical method to finite-size silicon clusters. The calculated average bond energies for the saturated silicon clusters are between 2.045 and 2.568 eV, compared to the measured value of 2.31 eV. A simulated bulk silicon surface using siligens is introduced in order to examine variation of the bond strength between fluorine atoms and the simulated silicon (111)surface. It is found that bond strength computed from the simulated surface, with siligens, rapidly converges to a saturated limit as the number of surface layers increases, while a pure silicon (111)surface without siligens yields no satisfactory convergence.

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Calculations of electronic structure and density of states of ideal and disordered silicon clusters

Cited by 3 publications

References 14 publications

Quantum chemical investigations of atomic hydrogen effect on Frenkel pairs annihilation in silicon

Quantum chemical investigations of atomic hydrogen effect on Frenkel pairs annihilation in silicon

Impact of measurement error on maximum hybrid exponentially weighted moving average control chart

Simulation of bulk silicon crystals and Si(111) surfaces with application to a study of fluorine coverage of the surfaces

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