21-25 August 2012
Portorož, Slovenia
UTC timezone
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CARBON CLUSTERS WITH TETRAHEDRAL SYMMETRY

Presented by Dr. Levente Csaba NAGY
Type: Oral presentation

Content

Carbon cages which violate the isolated pentagon rule or have an open-shell electronic system can be stabilized to be isolable by an appropriate endohedral or exohedral functionalization. Such an example is the observation of the C28 cluster with Td symmetry with an encapsulated uranium atom. A systematic study of classical fullerenes, i.e. containing only pentagons and hexagons, with tetrahedral (Td or T) topological symmetry to construct the corresponding tetrahedral carbon nanotube junctions revealed that a structural analogy exists between them. On this basis the carbon cages can be sorted into three groups. DFT method was employed to study the equilibrium geometries and electronic structure of the tetrahedral carbon nanostructures. It was found that total energies show a linear relationship. Because some of the fullerenes have an open shell electronic structure the stability was evaluated in different states, as charged species and lower symmetry structures have also been considered.

Place

Location: Portorož, Slovenia
Address: University of Primorska, Faculty of Tourism Studies, Obala 11a, SI-6320 Portorož - Portorose, Slovenia
Room: VP1

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