RT info:eu-repo/semantics/article
T1 Structural and Electronic Properties of TMn[(BN)3H6]m Complexes with TM = Co (n, m = 1–3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1–3)
A1 F., Aguilera-Granja
A1 R. H., Aguilera-del-Toro
A1 A., Vega
A1 L. C., Balbás
K1 DFT, magnetism, clusters
AB Using the density functional method with the generalized gradient approximation for the exchange and correlation, we investigated the geometrical and electronic properties of free-standing complexes of Con clusters combined with hydrogen-saturated boron–nitrogen (BN) rings [(BN)3H6]m. The Co atoms tend to form a subcluster capped by BN rings that preserve the Co subcluster against the environment and with which they weakly interact. Thus, the Co subcluster is capable of sustaining a noticeable magnetic moment. These facts are relevant for designing grains with localized magnetic moments. We also optimized those TMn[(BN)3H6]n complexes with n = 1–3 and TM = Fe, Ni, Ru, Rh, and Pd, starting with the ground-state geometry obtained previously for TM = Co, in order to analyze the dependence of the electronic properties with the number of d electrons in the transition-metal atoms.
PB Journal of the American Chemical Society
SN 1520-5215
YR 2014
FD 2014-03-01
LK https://uvadoc.uva.es/handle/10324/73869
UL https://uvadoc.uva.es/handle/10324/73869
LA eng
NO J. Phys. Chem. A, 2014, vol. 118, n. 16, p 2976–2983
NO Producción Científica
DS UVaDOC
RD 24-ene-2025