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
N1 - Funding Information:
The authors are grateful for the financial support of the grants: CONICYT-PCHA/Doctorado-Nacional/2014-21140667 and Fon-decyt grant N8 1181165.
Funding Information:
The authors are grateful for the financial support of the grants: CONICYT-PCHA/Doctorado-Nacional/2014-21140667 and Fondecyt grant N? 1181165.
Publisher Copyright:
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
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
AN - SCOPUS:85060654030
SN - 0947-6539
VL - 25
SP - 2467
EP - 2471
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
IS - 10
ER -