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2004 | 2 | 1 | 160-182
Tytuł artykułu

Fullerenes as polyradicals

Autorzy
Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
We present the investigation of the electronic structure of X60 molecules (X=C, Si), containing 60 odd electrons with spin-dependent interaction between them. Conditions for the electrons to be excluded from the covalent pairing are discussed. A computational spin-polarized quantum-chemical scheme is suggested to evaluate four parameters-energy of radicalization, exchange integral, atom spin density, and squared spin- to characterize the effect quantitatively. A polyradical character of the species, weak for C60 and strong for Si60, is established.
Wydawca

Czasopismo
Rocznik
Tom
2
Numer
1
Strony
160-182
Opis fizyczny
Daty
wydano
2004-03-01
online
2004-03-01
Twórcy
autor
  • Peoples' Friendship University of Russia, ul. Ordjonikidze, 3, 117923, Moscow, Russia, sheka@icp.ac.ru
Bibliografia
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  • [41] Application of the above semi-empirical technique is not crucial for the study from a conceptual viewpoint. Only its highly effective computational facilities has favored the choice. Spin-polarized DFT techniques work in similar situations absolutely analogously [42, 43], however their rather modest computational efficiency seriously prevents one from carrying out an extended computational experiment which involves multiple studying of large systems at different spin multiplicity.
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  • [44] Hereafter in the paper energetic parameters are presented by heats of formation, \(\Delta H = E_{tot} - \sum\limits_A {E_{elec}^A + EHEAT^A } \) , whereE tot =E elec +E nuc .E elec andE nuc are electronic and nuclear energies of the studied system, E elec A is the electronic energy of an isolated atom andEHEAT A is the heat of formation for atomA. All values are calculated within the same computational session.
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Typ dokumentu
Bibliografia
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Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_BF02476279
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