Polarizability of fullerene [2+2]-dimers: a DFT study.

Phys Chem Chem Phys

Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 450075 Ufa, Russia.

Published: July 2014

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.

Download full-text PDF

Source
http://dx.doi.org/10.1039/c3cp55528cDOI Listing

Publication Analysis

Top Keywords

polarizability fullerene
8
fullerene [2+2]-dimers
8
exaltation polarizability
8
polarizability
5
[2+2]-dimers dft
4
dft study
4
study currently
4
currently exaltation
4
polarizability c602
4
c602 dimers
4

Similar Publications

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 PDF

Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour.

Spectrochim 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 PDF

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 PDF

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 PDF

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.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!