Currently, the exaltation of polarizability of (C60)2 dimers has been predicted with DFT-methods (D. Sh. Sabirov, RSC Adv., 2013, 3(42), 19430). It consists of an increase in the polarizability when two C60 molecules are united, forming a [2+2]-dimer. In the present work, we point attention to the bicage structures of the other fullerenes, which are promising compounds for nano-applications. We have performed the first density-functional theory study on the polarizability of fullerene [2+2]-dimers (Cn)2 (n = 20, 24, 30, 36, 50, and 70) and shown that the exaltation of polarizability is typical for all the members of the fullerenes family.
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http://dx.doi.org/10.1039/c3cp55528c | DOI Listing |
Acc Chem Res
August 2024
Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24060, United States.
ConspectusDuring the last 30 years, theoretical scientists imagined segmental families of monolayer carbon tubules with fullerene-based end-caps. These molecules would possess structural features of both enes (hemispherical end-caps) and tubular belts of single-walled carbon nano (SWCNTs). Yet, their experimental verification remained elusive for decades.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
September 2024
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, PR China. Electronic address:
Eight molecular structures (BT-A1 to BT-A8) with high-performance non-fullerene acceptor (NFA) were selected for organic solar cells (OSCs) and non-linear optical (NLO) applications. Their electronic, photovoltaic (PV) and optoelectronic properties were tuned by adding powerful electron-withdrawing groups to the acceptor (A) of the D-π-A-π-D structure. Using time-dependent density functional theory (TD-DFT) techniques, based on the laws of quantum chemical calculations, the absorption spectra, stability of the highest and lowest-energy molecular orbitals (HOMO/LUMOs), electron density, intramolecular charge transfer (ICT), transition density matrix (TDM), were examined.
View Article and Find Full Text PDFSci Rep
April 2024
Department of Physics, Temple University, Philadelphia, PA, 19122, USA.
There exist multiple ways to cool neutral molecules. A front runner is the technique of buffer gas cooling, where momentum-changing collisions with abundant cold noble-gas atoms cool the molecules. This approach can, in principle, produce the most diverse samples of cold molecules.
View Article and Find Full Text PDFNat Commun
March 2024
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong SAR, PR China.
Organic photovoltaic cells using Y6 non-fullerene acceptors have recently achieved high efficiency, and it was suggested to be attributed to the charge-transfer (CT) nature of the excitations in Y6 aggregates. Here, by combining electroabsorption spectroscopy measurements and electronic-structure calculations, we find that the charge-transfer character already exists in isolated Y6 molecules but is strongly increased when there is molecular aggregation. Surprisingly, it is found that the large enhanced charge transfer in clustered Y6 molecules is not due to an increase in excited-state dipole moment, Δμ, as observed in other organic systems, but due to a reduced polarizability change, Δp.
View Article and Find Full Text PDFBeilstein J Org Chem
December 2023
Department of Organic Chemistry, University of Geneva, Geneva, Switzerland.
Anion-π catalysis, introduced in 2013, stands for the stabilization of anionic transition states on π-acidic aromatic surfaces. Anion-π catalysis on carbon allotropes is particularly attractive because high polarizability promises access to really strong anion-π interactions. With these expectations, anion-π catalysis on fullerenes has been introduced in 2017, followed by carbon nanotubes in 2019.
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