Fundamental Gaps in Cr8, Cr7Ni and Cr7Cd Molecules

B. Brzostowskia, M. Wojciechowskia, G. Kamieniarzb aInstitute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland bFaculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań, Poland

Full Text PDF

In this paper we investigate fundamental gaps of three octametallic Cr-based molecular rings Cr8F8(Piv)16, Cr7NiF8(Piv)16 and Cr7CdF8(Piv)16 using the SIESTA package. We find that for the ground-state antiferromagnetic configurations, the gap of the homometallic ring is significantly higher than those of the heterometallic rings. In addition, the HOMO and LUMO orbitals are plotted and discussed.

DOI: 10.12693/APhysPolA.126.234 PACS numbers: 71.15.Mb, 31.15.E-, 71.10.-w