Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods
The geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is establish...
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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2011-12-01
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| Series: | Тонкие химические технологии |
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| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1181 |
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| author | G. E. Gal’pern I. V. Stankevich M. I. Skvortsova |
| author_facet | G. E. Gal’pern I. V. Stankevich M. I. Skvortsova |
| author_sort | G. E. Gal’pern |
| collection | DOAJ |
| description | The geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is established that this reaction is exothermal for n=1-3 and endothermal for n=4. |
| format | Article |
| id | doaj-art-862dafc19d8e4b6d867a343a5bb39468 |
| institution | Kabale University |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| publishDate | 2011-12-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj-art-862dafc19d8e4b6d867a343a5bb394682025-08-20T03:56:23ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752011-12-016619221175Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methodsG. E. Gal’pern0I. V. Stankevich1M. I. Skvortsova2M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Институт элементоорганических соединений им. А.Н. Несмеянова РАНThe geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is established that this reaction is exothermal for n=1-3 and endothermal for n=4.https://www.finechem-mirea.ru/jour/article/view/1181fullerenespalladiumendohedral complexesquantum chemistrydft/pbe methodelectron density functionalaffinity to electronatom charges |
| spellingShingle | G. E. Gal’pern I. V. Stankevich M. I. Skvortsova Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods Тонкие химические технологии fullerenes palladium endohedral complexes quantum chemistry dft/pbe method electron density functional affinity to electron atom charges |
| title | Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods |
| title_full | Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods |
| title_fullStr | Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods |
| title_full_unstemmed | Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods |
| title_short | Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods |
| title_sort | investigation of the geometry and electronic structure of endohedral complexes pd sub n sub c sub 60 sub n 1 4 by quantum chemistry methods |
| topic | fullerenes palladium endohedral complexes quantum chemistry dft/pbe method electron density functional affinity to electron atom charges |
| url | https://www.finechem-mirea.ru/jour/article/view/1181 |
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