화학공학소재연구정보센터
Inorganic Chemistry, Vol.44, No.6, 1644-1646, 2005
Electronic structure of the K3Bi2 metallic phase
The electronic structure of K3Bi2 is discussed on the basis of first-principles DFT calculations. It is shown that the dimers are formally (Bi-2)(3-), even though this might seem to be in contradiction with the metallic character of the salt. The apparent puzzle is explained by the sizable participation of the K levels in the bonding.