Reactions with Matrix‐Isolated SiO Molecules

Schnöckel, Hansgeorg; Köppe, Ralf

doi:10.1002/9783527610761.ch2

Cited by 6 publications

(5 citation statements)

References 24 publications

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“…For example, the bond energy in SiO 2 is estimated as being 621.7 kJ/mol. 34 Usually, under moderate temperature conditions, the structure of silicates is restricted to tetrahedral fourfold coordination containing SiO 4 units, with the Si atom at the center and O atoms at the vertices. These structures range from individual silicate anions to covalent neutral threedimensional (3D) tetrahedral networks, such as silica-based compounds.…”

Section: ■ Introductionmentioning

confidence: 99%

“…There is a variety of silicate minerals and synthetic SiO compounds, stabilized by the high affinity between Si and O atoms during the thermodynamic formation of these materials. For example, the bond energy in SiO 2 is estimated as being 621.7 kJ/mol . Usually, under moderate temperature conditions, the structure of silicates is restricted to tetrahedral fourfold coordination containing SiO 4 units, with the Si atom at the center and O atoms at the vertices.…”

Section: Introductionmentioning

confidence: 99%

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One-Dimensional Metal–Halogen Junctions inside Extended Si₆O₆ Nanotubes Performing as Quasi-Single-Electron Diodes

Rivelino

Mota

Assis

et al. 2020

ACS Appl. Electron. Mater.

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We propose and simulate one-dimensional (1D) diode devices exhibiting an ionic single metal–halogen interaction inside a semiconducting SiO-based nanotube (SiONT). After theoretically demonstrating the structural and dynamical stability of this tubular archetype, that is, Si6O6, we investigate the quantum transport of doped devices under applied bias voltages. The self-consistent density matrices of the diodes are calculated using the Keldysh nonequilibrium Green’s function technique, coupled to the electrodes via their exact self-energies. We examine devices containing 1D quantum wires of Li, Na, and Al, as cathodes, and of halogen atoms (F and Cl), as anodes, with a 50:50 atomic composition inside a SiONT. These devices give rise to ionic diatomic molecular junctions, ultimately allowing a single-electron transport. We show that the resulting alkali–halogen 1D diodes exhibit a region of current suppression, such as in Si-based p–n devices, with a fair rectifying behavior at [−2.0, +2.0 V]. For Si6O6 doped with ···Li···Li–F···F···, after the cut-in voltage, we observe a tunneling effect, with a significant negative differential resistance region. In the case of ···Al···Al–F···F··· doping, a Schottky-type contact emerges in the junction. These devices exhibit adjustable threshold voltages (0.5–1.0 V) and rectification ratios (51–2619) by the electrodes’ atomic composition. Our results suggest that these actually 1D diodes, based on a single metal–halogen bond inside a SiONT, are functional and may be used as prototypes for the development of quantum logic gates. Indeed, the proposed diatomic molecular tunnel junctions may exhibit quantum interference phenomenon, entangling bonding and antibonding states, spatially protected from the environment by an insulating nanotube.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

One-Dimensional Metal–Halogen Junctions inside Extended Si₆O₆ Nanotubes Performing as Quasi-Single-Electron Diodes

Rivelino

Mota

Assis

et al. 2020

ACS Appl. Electron. Mater.

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“…Interestingly, the monoxide of silicon is also the subject of astrophysical studies, because of its high interstellar abundance. ,, Diatomic SiO, well-known on Earth as a metastable molecule (the Si–O separation is 1.49 Å), has also been detected in sunspots. It was suggested that SiO is the initial condensate in the outflows of oxygen-rich dying stars.…”

Section: Introductionmentioning

confidence: 99%

“…It was suggested that SiO is the initial condensate in the outflows of oxygen-rich dying stars. Some crystalline silicate grains have been observed in the dust shells around those stars at temperatures above 1000 K. There is some theoretical work on SiO nanoaggregates, and oligomers of SiO have been detected and assessed in calculations …”

Section: Introductionmentioning

confidence: 99%

“…Some crystalline silicate grains have been observed in the dust shells around those stars at temperatures above 1000 K. There is some theoretical work on SiO nanoaggregates, 11 and oligomers of SiO have been detected and assessed in calculations. 12 All monoxides in group 14, except those of silicon and germanium, are known in the pure solid phase. CO is molecular in the solid phase (even as more stable extended structures have been suggested), 13 while SnO and PbO exist in extended structures.…”

Section: ■ Introductionmentioning

confidence: 99%

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Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous?

et al. 2014

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The absence of a crystalline SiO phase under ordinary conditions is an anomaly in the sequence of group 14 monoxides. We explore theoretically ordered ground-state and amorphous structures for SiO at P = 1 atm, and crystalline phases also at pressures up to 200 GPa. Several competitive ground-state P = 1 atm structures are found, perforce with Si-Si bonds, and possessing Si-O-Si bridges similar to those in silica (SiO2) polymorphs. The most stable of these static structures is enthalpically just a little more stable than a calculated random bond model of amorphous SiO. In that model we find no segregation into regions of amorphous Si and amorphous SiO2. The P = 1 atm structures are all semiconducting. As the pressure is increased, intriguing new crystalline structures evolve, incorporating Si triangular nets or strips and stishovite-like regions. A heat of formation of crystalline SiO is computed; it is found to be the most negative of all the group 14 monoxides. Yet, given the stability of SiO2, the disproportionation 2SiO(s) → Si(s)+SiO2(s) is exothermic, falling right into the series of group 14 monoxides, and ranging from a highly negative ΔH of disproportionation for CO to highly positive for PbO. There is no major change in the heat of disproportionation with pressure, i.e., no range of stability of SiO with respect to SiO2. The high-pressure SiO phases are metallic.

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Aluminium and Gallium Clusters: Metalloid Clusters and their Relationship to the Bulk Phases, to Naked Clusters and to Nanoscaled Materials

Schnöckel

Schnepf

2011

The Group 13 Metals Aluminium, Gallium, Indium and Thallium: Chemical Patterns and Peculiarities

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Reactions with Matrix‐Isolated SiO Molecules

Cited by 6 publications

References 24 publications

One-Dimensional Metal–Halogen Junctions inside Extended Si₆O₆ Nanotubes Performing as Quasi-Single-Electron Diodes

One-Dimensional Metal–Halogen Junctions inside Extended Si₆O₆ Nanotubes Performing as Quasi-Single-Electron Diodes

Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous?

Aluminium and Gallium Clusters: Metalloid Clusters and their Relationship to the Bulk Phases, to Naked Clusters and to Nanoscaled Materials

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Reactions with Matrix‐Isolated SiO Molecules

Cited by 6 publications

References 24 publications

One-Dimensional Metal–Halogen Junctions inside Extended Si6O6 Nanotubes Performing as Quasi-Single-Electron Diodes

One-Dimensional Metal–Halogen Junctions inside Extended Si6O6 Nanotubes Performing as Quasi-Single-Electron Diodes

Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous?

Aluminium and Gallium Clusters: Metalloid Clusters and their Relationship to the Bulk Phases, to Naked Clusters and to Nanoscaled Materials

Contact Info

Product

Resources

About

One-Dimensional Metal–Halogen Junctions inside Extended Si₆O₆ Nanotubes Performing as Quasi-Single-Electron Diodes

One-Dimensional Metal–Halogen Junctions inside Extended Si₆O₆ Nanotubes Performing as Quasi-Single-Electron Diodes