𝔖 Bobbio Scriptorium
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MINDO/3 study of the interaction of small carbon clusters

✍ Scribed by Vitaly A. Schweigert; Andrey L. Alexandrov; Yuri N. Morokov; Vladimir M. Bedanov

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
491 KB
Volume
238
Category
Article
ISSN
0009-2614

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✦ Synopsis

Interaction of small carbon clusters is studied using the MIND0/3 method. Energetic barriers for coagulation and isomerization are estimated. It is shown that coagulation of two linear chains leads to formation of a chain with possible closure to a monocyclic ring, while a linear chain and a ring results in a monocyclic ring. The barriers for these processes are less than 0.5 eV for coagulation and 2 eV for isomerization. Coagulation of two rings leads to a bicyclic cluster with a barrier of 0.2-0.7 eV. Binding of two even rings is relatively weak (X5-2.0 eV). Odd and even rings may form a non-planar bicyclic cluster with an energy gain of 3.0-4.0 eV. Most stable structures result from two odd rings with binding energies of 35 eV.

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