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《21_ftp》.pdf
Advanced Review
Fullerenes: formation, stability,
and reactivity
´ 1 2 1∗
Antonio Rodrıguez-Fortea, Stephan Irle and Josep M. Poblet
Ab initio, density functional theory and semiempirical methods have been exten-
sively used in the study of fullerenes since its discovery 25 years ago. Here, we
review the most recent theoretical studies on formation mechanisms, stability,
and reactivity of empty and endohedral fullerenes. We have focused on medium–
large fullerenes reporting the relevance of the temperature in the stability of
fullerene, the role of the electron transfer in the stabilization of a particular cage
in endohedral metallofullerenes (EMFs), and the importance of carbon hybrida-
tion in the reactivity of empty fullerenes and EMFs. Finally, we show the essential
stages in the formation of a fullerene (nucleation, cage growth, and cage closure)
within the so-called the ‘shrinking hot giant’ road. C 2011 John Wiley Sons, Ltd. WIREs
Comput Mol Sci 2011 1 350–367 DOI: 10.1002/wcms.21
INTRODUCTION cal studies on fullerenes could occupy more than an
ullerenes are often used to illustrate the con- entire large book; therefore, we have been forced to
Fcept of serendipity; unexpected discovery. Kroto choose some few fundamental topics in the science of
1 fullerenes and discuss their most recent advances. The
et al. set out to simulate the atmospheric conditions
in carbon-rich red giant stars. During their studi
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