Abstract
As the natural extension of carbon fullerene, a series of Ih symmetrical (4,6)‐fullerenes were constructed and investigated using first principle methods. These Ih (4,6)‐fullerenes consist of many four‐ and six‐membered rings and are classified into two types: (1) those with isolated four‐ and six‐membered rings and (2) those with connected four‐ and/or six‐membered rings. Though these (4,6)‐fullerenes are less stable than Ih C60 and C240 (5,6)‐fullerene, it is possible to synthesize them from their elemental unit, antikekulene, which was nearly synthesized experimentally. Though the (4,6)‐fullerenes are mainly spherical and antiaromatic compounds, the local aromatic indexes indicate that all of the planar π‐conjugated rings have local aromaticity in fullerenes, which provides reasonable delocalization, which is consistent with our chemical intuition. Because of the huge cavities and suitable pore sizes present in the (4,6)‐fullerenes, they can be taken as potential nanocontainers for the storage of small molecules.
Highlights
Since the striking developments of carbon fullerenes, many fullerenes with novel topology have been proposed theoretically in the search for new materials [1,2,3,4,5,6]
Just like the 6-MR and 5-MR, the 4-MR should be regarded as an elemental unit that can be used for the construction of low-dimensional carbon materials
A series of Ih (4,6)-fullerenes were constructed in three steps: (1) construction of the symmetrical unique fragments with respect to the icosahedron, (2) formation of the other symmetrically equivalent atoms, and (3) optimization of the original geometrical structures using density functional theory (DFT)
Summary
Since the striking developments of carbon fullerenes, many fullerenes with novel topology have been proposed theoretically in the search for new materials [1,2,3,4,5,6]. The famous Ih C60 fullerene consists of 20 six-membered rings (6-MR) and 12 five-membered rings (5-MR) made up of sp2-hybridized carbon atoms. Cubane-like D2d B40 and C3 B39 fullerenes have been discovered using both experimental and theoretical methods [7, 8]. Just like the 6-MR and 5-MR, the 4-MR should be regarded as an elemental unit that can be used for the construction of low-dimensional carbon materials. It is natural to consider the carbon fullerenes that consist of some 6-MRs and 4-MRs, the so-called (4,6)-fullerenes
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