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Umran, N M; Kaur, Narinder; Seema, K; Kumar, Ranjan, E-mail: seemachoudhary077@gmail.com2015
AbstractAbstract
[en] In this paper, we present a study of Si, Ge, Au and Tl doped endohedral fullerenes using model potentials. We have used Brenner potential, Lennard-Jones potential and Gupta potential to describe the C–C (Si, Ge), C–metal and metal–metal interaction, respectively. We have done total energy calculations to find out the minimum energy structures. In the case of Si_n@C_6_0 complex, a maximum of nine atoms can be doped inside the fullerene cage. The addition of a tenth Si atom leads to the breaking of the fullerene cage. Similarly for Ge, Au and Tl, a maximum of four, two and two atoms, respectively, can be doped inside the fullerene cage. It has been observed that the stability of fullerene decreases with an increase in the number of dopant atoms. These calculations prove the change of characteristics of fullerenes upon doping. (paper)
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Source
Available from http://dx.doi.org/10.1088/2053-1591/2/5/055603; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Materials Research Express (Online); ISSN 2053-1591;
; v. 2(5); [8 p.]

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