On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg Научная публикация
Журнал |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Вых. Данные | Год: 1995, Том: 245, Номер: 6, Страницы: 671-678 Страниц : 8 DOI: 10.1016/0009-2614(95)01063-F | ||||||||
Ключевые слова | LINEAR COMBINATION; METAL-CLUSTERS; BASIS-SETS; DENSITY; ENERGIES; MODEL | ||||||||
Авторы |
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Организации |
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Информация о финансировании (4)
1 | German Research Foundation | |
2 | Alexander von Humboldt Foundation | |
3 | Volkswagen Foundation | |
4 | Verband der Chemischen Industrie |
Реферат:
Density functional studies of the abundant cluster Na6Pb and of its analogue Na6Mg are reported. The structure of Na6Pb has been optimized for a series of symmetry constraints (Oh, D3d, D3h, C5v, C3v and C2v). The resulting binding energies fall within a narrow range of less than 0.1 eV whereas a spread of more than 0.5 eV is calculated for Na6Mg. These findings indicate a high structural flexibility of Na6Pb. The Pb atom exhibits a propensity to occupy a highly coordinated site in contrast to Mg which, in the most stable structures, is attached to the ‘outside’ of a Na6 moiety. Analysis of the bonding mechanism revealed two major contributions which increase the atomization energy of Na6Pb compared to Na6Mg: an enhanced charge transfer from the Na6 subsystem and a stronger polarization of the Pb atom. A significant contribution to the overall cluster stability comes from the interaction between the alkali atoms.
Библиографическая ссылка:
Albert K.
, Neyman K.M.
, Nasluzov V.A.
, Ruzankin S.P.
, Yeretzian C.
, Rösch N.
On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg
Chemical Physics Letters. 1995. V.245. N6. P.671-678. DOI: 10.1016/0009-2614(95)01063-F WOS Scopus РИНЦ
On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg
Chemical Physics Letters. 1995. V.245. N6. P.671-678. DOI: 10.1016/0009-2614(95)01063-F WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 15 авг. 1995 г. |
Опубликована в печати: | 10 нояб. 1995 г. |
Опубликована online: | 27 янв. 2000 г. |
Идентификаторы БД:
Web of science | WOS:A1995TE58800024 |
Scopus | 2-s2.0-0001030994 |
РИНЦ | 30865725 |
Chemical Abstracts | 1995:934479 |
Chemical Abstracts (print) | 123:350766 |
OpenAlex | W1987428200 |