Lithium Endohedral Fullerenes

2021 ◽  
pp. 1-27
Author(s):  
Y. Ma ◽  
Y. Matsuo
Keyword(s):  
Endohedral Fullerenes

scholarly journals Creation of Mo/Tc@C60 and Au@C60 and molecular-dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (32) ◽  
pp. 19666-19672
Author(s):  
Tsutomu Ohtsuki ◽  
Aaditya Manjanath ◽  
Kaoru Ohno ◽  
Makoto Inagaki ◽  
Shun Sekimoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nuclear Reactions ◽  
Endohedral Fullerenes ◽  
Dynamics Simulations

The formation of Mo, Au-incorporated fullerenes was investigated using radionuclides produced by nuclear reactions and using AIMD simulations. The possibility of the formation of endohedral fullerenes containing Mo/Tc and Au atoms is verified.

The State of Asymmetric Nitride Clusters in Endohedral Fullerenes as Studied by 14N NMR Spectroscopy: Experiment and Theory

2011 ◽  
Vol 115 (31) ◽  
pp. 15257-15265 ◽  
Author(s):  
Alexey A. Popov ◽  
Sandra Schiemenz ◽  
Stanislav M. Avdoshenko ◽  
Shangfeng Yang ◽  
Gianaurelio Cuniberti ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
The State ◽  
Endohedral Fullerenes ◽  
Spectroscopy Experiment ◽  
14N Nmr

COLLISION DYNAMICS OF X@C60(X = He, Ne, Ar) AT LOW ENERGIES

2013 ◽  
Vol 27 (30) ◽  
pp. 1350225
Author(s):  
QIANG ZHAO ◽  
FENG-SHOU ZHANG ◽  
HONG-YU ZHOU
Keyword(s):  
Self Assembly ◽  
Collision Dynamics ◽  
Dynamics Model ◽  
Great Role ◽  
Energy Effect ◽  
Endohedral Fullerenes ◽  
Central Collisions ◽  
Low Energies ◽  
Fullerene Dimers ◽  
Semi Empirical

In this paper, a semi-empirical molecular dynamics model is developed. The central collisions of C 60 + C 60 and X@C 60 + X@C 60 ( X = He , Ne , Ar ) at various incident energy are investigated within this model. The fullerene dimers like a "dumbbell" can be formed by a self-assembly of C 60 fullerene and X@C 60 ( X = He , Ne ) endohedral fullerenes, and the new fullerene structure like "peanut" can be formed by a self-assembly of Ar@C 60. It is found that Ar atom plays a great role in the collision of Ar@C 60 + Ar@C 60 because of its size effect. The energy effect is found that various incident energies cannot change the final structure at low energies if they are below a certain energy.

Polarisation charge switching through the motion of metal atoms trapped in fullerene cages

2014 ◽  
Vol 16 (43) ◽  
pp. 23869-23873 ◽  
Author(s):  
G. Raggi ◽  
A. J. Stace ◽  
E. Bichoutskaia
Keyword(s):  
Stable States ◽  
Endohedral Fullerenes ◽  
Large Group ◽  
Metal Atoms ◽  
Molecular Cages

Calcium containing endohedral fullerenes are representative of a large group of molecular cages, which can be reversibly toggled between two stable states defined by the distribution of the polarisation charge.

Quantum-chemical study of endohedral fullerenes

2008 ◽  
Vol 78 (4) ◽  
pp. 793-810 ◽  
Author(s):  
A. G. Starikov ◽  
O. A. Gapurenko ◽  
A. L. Buchachenko ◽  
A. A. Levin ◽  
N. N. Breslavskaya
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Endohedral Fullerenes

Scanning tunneling spectroscopy of small Ce-doped endohedral fullerenes on HOPG

2004 ◽  
Vol 553 (1-3) ◽  
pp. 95-104 ◽  
Author(s):  
R Klingeler ◽  
C Breuer ◽  
I Wirth ◽  
A Blanchard ◽  
P.S Bechthold ◽  
...  
Keyword(s):  
Scanning Tunneling Spectroscopy ◽  
Tunneling Spectroscopy ◽  
Scanning Tunneling ◽  
Endohedral Fullerenes

DFT STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ENDOHEDRAL COMPLEXES OF GROUP V ATOMS WITH C60

2013 ◽  
Vol 27 (26) ◽  
pp. 1350152 ◽  
Author(s):  
AKSHU PAHUJA ◽  
SUNITA SRIVASTAVA
Keyword(s):  
Electronic Properties ◽  
Energy Gap ◽  
Central Atom ◽  
Energy Levels ◽  
Electronic Configuration ◽  
Group V ◽  
Foreign Atom ◽  
Endohedral Fullerenes ◽  
Endohedral Complexes ◽  
Structural And Electronic Properties

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.

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