Topological Analysis and Quantum Mechanical Structure of C4 and C5 Pure Carbon Clusters

Document Type : Research Paper




Two bonding models i.e cumullenic and acetylenic models have been proposed to account for the
bonding patterns in linear carbon clusters while the bonding patterns in cyclic and 3D geometrieS of these
clusters have remained ambiguous.
This work presents the bonding patterns in various C4 and C5 pure clusters at MP2/aug-cc-pVTZ level of
theory. This subject is studied in the light of modern bonding theory known as Quantum Theory of
Atoms in Molecules, QTAIM.
In linear clusters the ethylene like chemical bonds are reported, while in cyclic and 3D geometries the
single and triple C-C bonds are found.