Szefler Beata
Diudea Mircea V.
fullerenes, nanotube junctions, aromaticity, HOMA index, Kekule structure count
Tetrapodal nanotube junction can be modeled by fullerene spanning and by using some operations on map. They can self-assembly in more complex structures, such as dendrimers and/or multi tori, which are structures of high genera. Eight tetrapodal units were designed and their energetics evaluated at the Hartree-Fock HF level of theory. Their stability is discussed in terms of total energy, HOMO-LUMO gap, strain energy, HOMA index of aromaticity and the Kekulé structure count. The results of this study show that the tetrapodal junctions, bearing more aromatic patches, can be a challenge for the laboratory synthesis of new nanostructures.
Poznań
OWN
artykuł
application/pdf
10.12921/cmst.2012.18.02.111-115
eng
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