Modeling of the Structure and Electronic Structure of Condensed
Phases of Small Fullerenes C₂₈ and Zn@C₂₈

A. N. Enyashin, V. V. Ivanovskaya, Yu. N. Makurin, and A. L. Ivanovski

Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences,
ul. Pervomaskaya 91, Yekaterinburg, 620219 Russia

e-mail: ivanovskii@ihim.uran.ru

Received October 31, 2003

Abstract—A comparative analysis of the stability factors and electronic structure of two possible crystalline
forms of small fullerene C₂₈ and endohedral fullerene Zn@C₂₈ with diamond and lonsdaleite structures is per-
formed using a cluster model. Atoms of elements that, when placed inside C₂₈ cages, have no significant effect
on the stability of free small-fullerene molecules are shown to be able to dramatically change the electronic
properties and reactivity of the C₂₈ skeleton and to be favorable for forming small-fullerene crystalline modifi-
cations, which are covalent crystals. In contrast, if the presence of foreign atoms inside C₂₈ cages stabilizes the
isolated nanoparticles, then molecular crystals (such as C₆₀ fullerites) are formed due to weak van der Waals
forces. © 2004 MAIK “Nauka/Interperiodica”.

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