Intriguing properties of unusual silicon nanocrystals

Manzetti, Sergio; Tian, Laijin; Behzadi, Hadi; Estrafili, Mehdi D.; Le, Ha-Linh Thi; Vach, Holger

doi:10.1039/c5ra17148b

Cited by 52 publications

(34 citation statements)

References 59 publications

(76 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus, it can oscillate along the prismane axis that allows one to use Si@Si 18 H 12 system as a source of gigahertz and terahertz radiation . In addition, there are some studies devoted to electronic structure calculations of Si@Si 18 H 12 hypothetical endohedral complex …”

Section: Introductionmentioning

confidence: 99%

“…A number of substituted derivatives of Si@Si 18 H 12 were theoretically studied as well. Replacing the hydrogen atoms by halogens (Cl, F, Br) or common functional groups (OH, NH 2 , COOH) provides the efficient tuning of electronic properties of such system . Some endohedral complexes based on the Si 18 H 12 cage are also considered.…”

Section: Introductionmentioning

confidence: 99%

“…Some endohedral complexes based on the Si 18 H 12 cage are also considered. Stability of the Ge@Si 18 H 12 complex with the trapped Ge atom was recently demonstrated . Note that the germanium analog Ge@Ge 18 H 12 was also taken into account .…”

Section: Introductionmentioning

confidence: 99%

“…[12] In addition, there are some studies devoted to electronic structure calculations of Si@Si 18 H 12 hypothetical endohedral complex. [13][14][15] A number of substituted derivatives of Si@Si 18 H 12 were theoretically studied as well. Replacing the hydrogen atoms by halogens (Cl, F, Br) or common functional groups (OH, NH 2 , COOH) provides the efficient tuning of electronic properties of such system.…”

mentioning

confidence: 99%

“…Replacing the hydrogen atoms by halogens (Cl, F, Br) or common functional groups (OH, NH 2 , COOH) provides the efficient tuning of electronic properties of such system. [13] Some endohedral complexes based on the Si 18 H 12 cage are also considered. Stability of the Ge@Si 18 H 12 complex with the trapped Ge atom was recently demonstrated.…”

mentioning

confidence: 99%

See 4 more Smart Citations

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

Gordeychuk

Katin²,

Гришаков³

et al. 2018

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The genetic algorithm is combined with the density functional theory to predict how the cylindrical spatial confinement affects the structural characteristics and optical adsorption spectra of the low‐energy Si18H12 and Si19H12 isomers. Retrieved ground states (minimum energy states) of Si18H12 and Si19H12 isomers significantly differ from the earlier proposed “ultrastable” aromatic molecular systems and prismanes. According to our calculations, they are represented by the almost spherical endohedral buckyballs. In contrast to pure silicic clusters (Si18 or Si19), the most of Si atoms in the low‐energy Si18H12 and Si19H12 are four‐coordinated. Spatial confinement results in more oblong structures with the different optical spectra. Prismanes under confinement get some energy advantages over the spherical structures, but despite this they do not become the most energetically favorable ones. Thus, the current results warrant however further research on the spatial confinement of silicic prismanes, as our study suggests challenges in devising the method of their synthesis without additional chemical techniques.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

Gordeychuk

Katin²,

Гришаков³

et al. 2018

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Dynamic aggregation of carbon dots self‐stabilizes symmetry breaking for exceptional hydrogen production with near‐infrared light

Zhang,

Shi

et al. 2023

Aggregate

View full text Add to dashboard Cite

Developing new photosystems that integrate broad‐band near‐infrared (NIR) light harvesting and efficient charge separation is a long‐sought goal in the photocatalytic community. In this work, we develop a novel photochemical strategy to prepare light‐active carbon dots (CDs) under room temperature and discover that the aggregation of CDs can broaden the light absorption to the NIR region due to the electronic couplings between neighboring CDs. Importantly, the dynamic non‐covalent interactions within CD aggregates can stabilize symmetry breaking and thus induce large dipole moments for charge separation and transfer. Furthermore, the weak non‐covalent interactions allow for flexible design of the aggregated degrees and the local electronic structures of CD aggregates, further strengthening NIR‐light harvesting and charge separation efficiency. As a result, the CD aggregates achieve a record apparent quantum yield of 13.5% at 800 nm, which is one of the best‐reported values for NIR‐light‐driven hydrogen photosynthesis to date. Moreover, we have prepared a series of different CDs and also observed that these CDs after aggregation all exhibit outstanding NIR‐responsive photocatalytic hydrogen production activity, suggesting the universality of aggregation‐enhanced photocatalysis. This discovery opens a new promising platform for using CD aggregates as efficient light absorbers for solar conversion.

show abstract

Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

Tian¹,

Chen²

2021

Chemistry Methods

Self Cite

779

401

View full text Add to dashboard Cite

Graphically revealing interaction regions in a chemical system enables chemists to quickly recognize where significant interactions have formed. Reduced density gradient (RDG) has already been widely employed in literatures to visually exhibit weak interaction regions, in fact it also has the ability of revealing chemical bonding regions. Unfortunately, RDG cannot clearly show both types of the interactions at the same time. In this work, we propose a new real space function named interaction region indicator (IRI), which is a slight modification on RDG. We found IRI can reveal chemical bonding and weak interaction regions equally well, which brings great convenience in the study of various chemical systems as well as chemical reactions. IRI is also compared with atom-in-molecules (AIM) topology analysis of electron density, it is demonstrated that IRI has the ability to reveal additional interactions to provide chemists a more complete picture. In addition, we put forward a variant of IRI named IRI-π, which is dedicated to reveal interactions of π electrons. It is found that IRI-π can not only distinguish type of π interactions but also exhibit πinteraction strength. IRI and IRI-π have been efficiently implemented in our freely available Multiwfn wavefunction analysis code (http://sobereva.com/multiwfn), and are expected to become new useful members of computational chemists' toolbox in studying chemical problems.

show abstract

Intriguing properties of unusual silicon nanocrystals

Abstract: Optimized structures of A: empty Si18H12Si; B: Si19H12, the 19th Si atom situated in the center of the lattice structure, C: Si18GeH12, Ge atom situated in the center of the lattice structure.

Cited by 52 publications

References 59 publications

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

Dynamic aggregation of carbon dots self‐stabilizes symmetry breaking for exceptional hydrogen production with near‐infrared light

Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

Contact Info

Product

Resources

About

Intriguing properties of unusual silicon nanocrystals

Abstract: Optimized structures of A: empty Si18H12Si; B: Si19H12, the 19th Si atom situated in the center of the lattice structure, C: Si18GeH12, Ge atom situated in the center of the lattice structure.

Cited by 52 publications

References 59 publications

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters

Dynamic aggregation of carbon dots self‐stabilizes symmetry breaking for exceptional hydrogen production with near‐infrared light

Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

Contact Info

Product

Resources

About

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si₁₈H₁₂ and Si₁₉H₁₂ clusters