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Electronic And Magnetic Properties Of Endohedrally Doped Fullerene Mn@C60: A Total Energy Study, Guangping Li, Renat F. Sabirianov, Jing Lu, Xiao Cheng Zeng, Wai-Ning Mei

Physics Faculty Publications

We perform total energy calculations on a manganese atom encapsulated inside a C₆₀ cage using density functional theory with the generalized gradient approximation through three optimization schemes and along four paths inside the cage. We find that when Mn is located in the central region, its electronic and magnetic properties are not exactly the same as those of a free Mn atom due to weak coupling between Mn and the cage. As Mn is shifted toward to the edge, the total energy and spin start to change significantly when Mn is situated about one-third of the way between the …