Oct 29, 2005

A density-functional study of the structural, electronic, magnetic, and vibrational properties of Ti8C12 metallocarbohedrynes

The Journal of Chemical Physics
M A SobhyJorge O Sofo

Abstract

Calculations are presented for the structural, electronic, and vibrational properties of the different Ti8C12 metallocarbohedrynes. (Please note that we adopt the name "metallocarbohedrynes" instead of "metallocarbohedrenes" to denote the acetylenic nature of C2 units in this class of clusters demonstrated by several contributions in literature.) The density-functional theory (DFT) calculations are performed with the all-electron projector augmented-wave method and generalized gradient approximation for the exchange-correlation functional. We study the seven low-energy isomers of the Ti8C12 metallocarbohedrynes using spin-polarized DFT, where we find a correlation between the number of rotated carbon dimers and the cohesive energy of the structure. The electronic density of states (eDOS) show that C3nu, D*3d, and D3d isomers are spin polarized. The partial eDOS shows that, depending on the dimer orientation, carbon atoms and a subgroup of the metal atoms form a covalent framework while other metal atoms are bonded to this framework more ionically. This picture is further supported by the charge density of the different structures, where we see that the Ti atoms with higher charge density show less contribution to the covalent b...Continue Reading

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