Author/Authors :
Castro، نويسنده , , Abril Carolina and Audiffred، نويسنده , , Martha and Mercero، نويسنده , , Jose M. and Ugalde، نويسنده , , Jesus M. and Méndez-Rojas، نويسنده , , Miguel A. Alvarez-Merino، نويسنده , , Gabriel، نويسنده ,
Abstract :
The structures and bonding of the CE42−clusters (E = Al, Ga, In, Tl) have been theoretically studied via B3LYP/def2-TZVP computations. Total energies were recalculated at the CCSD(T)/def2-TZVPP//B3LYP/def2-TZVP level in order to corroborate the energy differences. Our computations show that all the CE42−and CE4Li−clusters (E = Al, Ga, In,Tl) have a planar tetracoordinate carbon structure. Interestingly, while the most stable form of CAl4Li− and CGa4Li− is planar with coordination of Li+ to an edge of the CE42− fragment, for CIn4Li− and CTl4Li− the pyramidal structures with C4v symmetry are the lowest-energy structures.
