(Li6Si5)2–5

The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6− Rings

Osvaldo Yañez, Victor Garcia, Jorge Garza, Walter Orellana, Alejandro Vásquez-Espinal, William Tiznado

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy structures of the (Li6Si5)2–5 systems consist of 2–5 Si5 6− aromatic units, surrounded by Li+ counterions, respectively. These viable gas-phase compounds are the pioneering reported cases of oligomers made by planar aromatic silicon rings. Based on the key evidence that these oligomers are energetically favored, and that their silicon rings aromaticity is thoroughly preserved, the Li6Si5 cluster is proposed as a potential assembly unit to build silicon-lithium nanostructures, thus opening new paths to design Zintl compounds at the nanoscale level.

Idioma originalEnglish
PublicaciónChemistry - A European Journal
DOI
EstadoAccepted/In press - 1 ene 2019

Huella dactilar

Silicon
Oligomers
Potential energy surfaces
Lithium
Nanostructures
Gases

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry

Citar esto

@article{091731aae45a4eef83eec481c2d188bf,
title = "(Li6Si5)2–5: The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6− Rings",
abstract = "Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy structures of the (Li6Si5)2–5 systems consist of 2–5 Si5 6− aromatic units, surrounded by Li+ counterions, respectively. These viable gas-phase compounds are the pioneering reported cases of oligomers made by planar aromatic silicon rings. Based on the key evidence that these oligomers are energetically favored, and that their silicon rings aromaticity is thoroughly preserved, the Li6Si5 cluster is proposed as a potential assembly unit to build silicon-lithium nanostructures, thus opening new paths to design Zintl compounds at the nanoscale level.",
keywords = "aromaticity, bonding analysis, cluster assembled nanostructures, silicon-lithium clusters",
author = "Osvaldo Ya{\~n}ez and Victor Garcia and Jorge Garza and Walter Orellana and Alejandro V{\'a}squez-Espinal and William Tiznado",
year = "2019",
month = "1",
day = "1",
doi = "10.1002/chem.201805677",
language = "English",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-VCH Verlag",

}

(Li6Si5)2–5 : The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6− Rings. / Yañez, Osvaldo; Garcia, Victor; Garza, Jorge; Orellana, Walter; Vásquez-Espinal, Alejandro; Tiznado, William.

En: Chemistry - A European Journal, 01.01.2019.

Resultado de la investigación: Article

TY - JOUR

T1 - (Li6Si5)2–5

T2 - The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6− Rings

AU - Yañez, Osvaldo

AU - Garcia, Victor

AU - Garza, Jorge

AU - Orellana, Walter

AU - Vásquez-Espinal, Alejandro

AU - Tiznado, William

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy structures of the (Li6Si5)2–5 systems consist of 2–5 Si5 6− aromatic units, surrounded by Li+ counterions, respectively. These viable gas-phase compounds are the pioneering reported cases of oligomers made by planar aromatic silicon rings. Based on the key evidence that these oligomers are energetically favored, and that their silicon rings aromaticity is thoroughly preserved, the Li6Si5 cluster is proposed as a potential assembly unit to build silicon-lithium nanostructures, thus opening new paths to design Zintl compounds at the nanoscale level.

AB - Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy structures of the (Li6Si5)2–5 systems consist of 2–5 Si5 6− aromatic units, surrounded by Li+ counterions, respectively. These viable gas-phase compounds are the pioneering reported cases of oligomers made by planar aromatic silicon rings. Based on the key evidence that these oligomers are energetically favored, and that their silicon rings aromaticity is thoroughly preserved, the Li6Si5 cluster is proposed as a potential assembly unit to build silicon-lithium nanostructures, thus opening new paths to design Zintl compounds at the nanoscale level.

KW - aromaticity

KW - bonding analysis

KW - cluster assembled nanostructures

KW - silicon-lithium clusters

UR - http://www.scopus.com/inward/record.url?scp=85060654030&partnerID=8YFLogxK

U2 - 10.1002/chem.201805677

DO - 10.1002/chem.201805677

M3 - Article

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

ER -