Structural, magnetic, and vibrational properties of stoichiometric clusters of CrN Article uri icon

abstract

  • We performed density-functional-theoretic calculations to investigate the structural, magnetic and vibrational properties of the stoichiometric clusters (CrN)n (n=1-6, 9). We show that the building block of the ground-state structures of these clusters is a square CrNCrN unit; the only exception with n>2 occurs for (CrN)3, but this cluster has an isomer not very far in energy from the ground state consisting of a pair of CrNCrN squares sharing a CrN bond. In the smaller CrN, (CrN)2, and (CrN)3 clusters the magnetic moments of the N atoms are non-negligible and antiparallel to those of the Cr atoms, but for the larger species (CrN)4, (CrN)5, (CrN)6, and (CrN)9 the cluster magnetic moments are almost entirely due to the Cr atoms. Lack of imaginary vibrational frequencies in the predicted ground-state structures of (CrN)n (n=1-6) confirms that they are mechanically stable equilibrium states. © 2015 Wiley Periodicals, Inc.

publication date

  • 2015-01-01