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Study of endohedral doped C60fullerene using model potentials
| Content Provider | Scilit |
|---|---|
| Author | Umran, Nibras Mossa Kaur, Narinder Seema, K. Kumar, Ranjan |
| Copyright Year | 2015 |
| Description | Journal: Materials Research Express 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 Sin@C60 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. |
| Related Links | http://iopscience.iop.org/2053-1591/2/5/055603/pdf/2053-1591_2_5_055603.pdf |
| ISSN | 20531591 |
| e-ISSN | 20531591 |
| DOI | 10.1088/2053-1591/2/5/055603 |
| Journal | Materials Research Express |
| Issue Number | 5 |
| Volume Number | 2 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2015-05-01 |
| Access Restriction | Open |
| Subject Keyword | Journal: Materials Research Express Condensed Matter Physics Doped Endohedral Fullerene Using Model Using Model Potentials Fullerene Cage |
| Content Type | Text |
| Resource Type | Article |
| Subject | Surfaces, Coatings and Films Metals and Alloys Biomaterials Electronic, Optical and Magnetic Materials Polymers and Plastics |
