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First-principle calculations on small iron clusters and iron nitride molecules encapsulated in the C(32)cages

Zhao, Z; Li, Z

Zhao, Z (corresponding author), Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China.

STRUCTURAL CHEMISTRY, 2020; 31 (6): 2293

Abstract

The structures and magnetic and electronic attributes of the Fen + 1@C(32)and FenN@C-32(n = 1-3) clusters have been investigated by the PBE function. ......

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