Computer study of physical properties of silicon nanostructures

Галашев, А. Е.; Izmodenov, I. A.; Novruzov, A. N.; Novruzova, O. A.

doi:10.1134/s1063782607020157

Cited by 10 publications

(10 citation statements)

References 18 publications

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“…Then, we can conclude that the room temperature applied during the MD process promotes the surface reconstruction decreasing a the same time the number of dangling bonds. Our observations are consistent with the ones reported on [18], where room and higher temperatures were applied on big silicon clusters generating amorphous and vitreous structures. Finally, the hollow model seems to become amorphous after the optimization process indicating that, the porosity of the silicon nanoparticles could determine its degree of crystallinity [19].…”

Section: Resultssupporting

confidence: 93%

Silicon nanostructures toxicity. An ab inito approach

Loustau¹,

Klapp²

2013

Preprint

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Silicon nanoparticles are widely used in the medical area and until now they have not manifested toxicological effects in humans beings. In order to understand the physical properties that determine their low-toxicity, we perform ab initio computational simulations of silicon nanoclusters, pure, p-doped and hollow structured. The topological and electronic properties obtained pointed out to the number of dangling bonds and electronic density as fundamental parameters to locate active sites and directly related to toxicity, besides the size and surface chemistry of the silicon nanoparticle.

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Section: Resultssupporting

confidence: 93%

Silicon nanostructures toxicity. An ab inito approach

Loustau¹,

Klapp²

2013

Preprint

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“…[30] A certain crystalline order in the packing of Li atoms is created since some of the Li atoms occupy locations above the centers of hexagonal cells formed by Si atoms. Regardless whether Si atoms are included in the number of the nearest neighbors, the θ distribution is characterized by the presence of several pronounced peaks.…”

Section: Resultsmentioning

confidence: 99%

“…If the number of peaks in the θ-distribution is greater of two, then the structure in question has signs of crystallinity. [30] A certain crystalline order in the packing of Li atoms is created since some of the Li atoms occupy locations above the centers of hexagonal cells formed by Si atoms. Thus, in both ways of considering geometric neighbors, the packing of Li atoms in the channel is represented as quasi-crystalline, i. e. irregular, but with elements of local regular placement of atoms.…”

Section: Resultsmentioning

confidence: 99%

“…[27][28][29] Parameters of the Morse potentials under consideration are listed in Table 1. [30] The calculated adsorption energy for lithiated silicene ranges from 2.27 to 2.52 eV/Li (depending on the location of the Li atom). Atoms of the substrate were immobile, so AlÀ Al interaction was not considered in the model.…”

Section: Methodsmentioning

confidence: 99%

“…These values of � L agree well with the values of the average SiÀ Si bond length for Si 400 nanoparticles in the vitrified (0.242 nm) and amorphous state (0.236 nm). [30] The calculated adsorption energy for lithiated silicene ranges from 2.27 to 2.52 eV/Li (depending on the location of the Li atom). The average length of the SiÀ Li bond is 0.265 nm, which agrees well with the data of.…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Галашев

Ivanichkina

2019

ChemElectroChem

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The main requirements for lithium-ion batteries (LIB) of the new generation are low cost, safety, short charge time, high energy and power. This article is devoted to the testing of a new anode design, which is based on the use of silicene on an Al(111) substrate. The processes of intercalation and deintercalation of lithium in a channel formed by silicene sheets in the presence of an electric field are investigated. Sheets of perfect silicene and silicene with vacancy defects are used. The largest number of Li ions is intercalated into the channel with bivacancies. The lithium density profiles in the channels, the diffusion coeffi-cients of lithium atoms, their energy, the angular distributions of the nearest neighbors, and the distributions of the most significant stresses in the silicene sheets are determined. On average, a silicene channel with vacancy-type defects on the Al (111) substrate is characterized by a lower charge capacity and lower stresses in silicene than a corresponding channel on an Ag(111) substrate. We expect that this article will contribute to the further selection of the substrate material for the LIB silicene anode.

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Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations

Bolat,

Durandurdu

2024

Silicon

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Computer study of physical properties of silicon nanostructures

Cited by 10 publications

References 18 publications

Silicon nanostructures toxicity. An ab inito approach

Silicon nanostructures toxicity. An ab inito approach

Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations

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