scholarly journals POLARIZABILITY OF ENDOHEDRAL COMPLEXES OF THE C70 FULLERENE WITH TWO ENCAPSULATED ATOMS/MOLECULES

Author(s):  
N. D. Morozkin ◽  
A. A. Tukhbatullina ◽  
D. Sh. Sabirov
Keyword(s):  
ChemInform ◽  
2007 ◽  
Vol 38 (4) ◽  
Author(s):  
Hong Wang ◽  
Jian-Feng Jia ◽  
Hai-Shun Wu

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 58
Author(s):  
Anastasia A. Shakirova ◽  
Felix N. Tomilin ◽  
Vladimir A. Pomogaev ◽  
Natalia G. Vnukova ◽  
Grigory N. Churilov ◽  
...  

Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.


1994 ◽  
Vol 50 (8) ◽  
pp. 5552-5557 ◽  
Author(s):  
Jingnan Liu ◽  
Shuichi Iwata ◽  
Binglin Gu

2021 ◽  
Vol 129 (9) ◽  
pp. 1111
Author(s):  
А.И. Мурзашев ◽  
А.П. Жуманазаров ◽  
М.Ю. Кокурин

The article simulates the optical absorption spectra (OAS) of endohedral complexes Er2C2 @ C90 based on isomers No. 44 (C2) No. 21 (C1) of fullerene C90. For this purpose, the energy spectra of the indicated isomers have been calculated. The calculation was carried out within the framework of two models. Within the framework of the first model, which is traditional, only hops of π-electrons from site to site were taken into account (the integral of hopping to the nearest sites B ~ -2.6 eV). Within the framework of the second model, developed in a series of our works [1-5], in addition to hopping from site to site (the integral of hopping to the nearest sites B ~ -1.0 eV), the intrasite Coulomb interaction (ICCI) of π-electrons was also taken into account (the integral of the Coulomb interaction U ~ 7.0 eV). Comparison of the OSS curves obtained by us with the experimental data [5] convincingly indicates that the second model adequately describes the OSS of the endohedral Er2C2 @ C90 complexes based on the investigated isomers. The magnitude of charge transfer from the Er2C2 system to the fullerene shell turned out to be -4e.


2013 ◽  
Vol 27 (26) ◽  
pp. 1350152 ◽  
Author(s):  
AKSHU PAHUJA ◽  
SUNITA SRIVASTAVA

The structural and electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the buckminsterfullerene cage have been investigated. The calculations reveal that all these species are thermodynamically stable, though the formation of Sb@C 60 and Bi@C 60 is slightly endothermic. The central atom preserves its electronic configuration and the quartet state. The energy gap and energy levels are perturbed by the inclusion of a foreign atom. The band gap of Sb@C 60 and Bi@C 60 is found to be significantly smaller than pristine C 60, suggesting the reactivity of these complexes.


Molecules ◽  
2020 ◽  
Vol 25 (10) ◽  
pp. 2437 ◽  
Author(s):  
Valerij Kuznetsov

Over the past three decades, carbon nanotubes and fullerenes have become remarkable objects for starting the implementation of new models and technologies in different branches of science. To a great extent, this is defined by the unique electronic and spatial properties of nanocavities due to the ramified π-electron systems. This provides an opportunity for the formation of endohedral complexes containing non-covalently bonded atoms or molecules inside fullerenes and nanotubes. The guest species are exposed to the force field of the nanocavity, which can be described as a combination of electronic and steric requirements. Its action significantly changes conformational properties of even relatively simple molecules, including ethane and its analogs, as well as compounds with C−O, C−S, B−B, B−O, B−N, N−N, Al−Al, Si−Si and Ge−Ge bonds. Besides that, the cavity of the host molecule dramatically alters the stereochemical characteristics of cyclic and heterocyclic systems, affects the energy of pyramidal nitrogen inversion in amines, changes the relative stability of cis and trans isomers and, in the case of chiral nanotubes, strongly influences the properties of R- and S-enantiomers. The present review aims at primary compilation of such unusual stereochemical effects and initial evaluation of the nature of the force field inside nanotubes and fullerenes.


1993 ◽  
Vol 208 (1-2) ◽  
pp. 79-85 ◽  
Author(s):  
Yang Wang ◽  
David Tománek ◽  
Rodney S. Ruoff
Keyword(s):  

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