Journal of Physical Chemistry, Vol.99, No.10, 3114-3119, 1995
Electronic-Structure and Bonding in Cac2
The electronic structure of CaC2 has been studied by means of periodic Hartree-Fock calculations. Analysis of the band structure and the electronic density reveals a highly ionic character for this compound. undistorted CaC2 structure, with the dicarbide units aligned along the c axis, is calculated to be the most stable one. According to our results, rotation of these groups at low temperatures should be severely hindered.