Radiochemical challenges in the study of endohedral fullerenes and MD simulation

T. Ohtsuki; K. Ohno

doi:10.1023/b:jrnc.0000040869.37749.4b

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Journal of Radioanalytical and Nuclear Chemistry

Volume/Issue:: Volume 262: Issue 1

Radiochemical challenges in the study of endohedral fullerenes and MD simulation

Authors:

T. Ohtsuki

T. Ohtsuki Tohoku University 1-2-1 Mikamine, Taihaku Laboratory of Nuclear Science Sendai 982-0826 Japan

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and

K. Ohno

K. Ohno Yokohama National University 79-5 Tokiwadai, Hodogaya Department of Physics Yokohama 240-8501 Japan

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Pages:: 165–173

Online Publication Date:: 03 Jan 2005

Publication Date:: 01 Oct 2004

Article Category:: Research Article

DOI:: https://doi.org/10.1023/b:jrnc.0000040869.37749.4b

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Abstract

The formation of atom-doped fullerenes has been investigated by using several types of radionuclides produced by nuclear reactions. From the trace of the radioactivities after high performance liquid chromatography (HPLC), it was found that formation of endohedral fullerenes (or heterofullerene) with small atoms (Be, Li), noble-gas atoms (Kr, Xe) and 4B–6B elements (Ge, As, Se, Sb, Te etc.) is possible by a recoil process following the nuclear reaction. In order to show the possibility of creating endohedral fullerenes by inserting a foreign atom with a suitably high kinetic energy into C₆₀, we have carried out large-scale ab initio molecular dynamics simulations on the basis of the all-electron mixed-basis approach with atomic orbitals and plane waves for Li, Be, N, O, Na, S, Cl, K, V, Cu, As, Se, Sb, Te, Kr, Xe.

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Journal of Radioanalytical and Nuclear Chemistry

Print ISSN:: 0236-5731

Online ISSN:: 1588-2780

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Journal of Radionalytical and Nuclear Chemistry
Language	English
Size	A4
Year of Foundation	1968
Volumes per Year	1
Issues per Year	12
Founder	Akadémiai Kiadó
Founder's Address	H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher	Akadémiai Kiadó Springer Nature Switzerland AG
Publisher's Address	H-1117 Budapest, Hungary 1516 Budapest, PO Box 245. CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible Publisher	Chief Executive Officer, Akadémiai Kiadó
ISSN	0236-5731 (Print)
ISSN	1588-2780 (Online)