Producción CyT

Cohesive, Vibrational, and Chemical Bonding Features of 3d- and 4d-Transition Metal MX (X = C, N) Compounds: A Systematic Approach

Articulo

Autoría:

BERTOLDI, DALIA SURENA ; Fernández Guillermet, A.

Fecha:

2025

Editorial y Lugar de Edición:

AMER CHEMICAL SOC

Revista:

JOURNAL OF PHYSICAL CHEMISTRY C, vol. 129 (pp. 2211-2221) AMER CHEMICAL SOC

Resumen *

The paper presents an ab initio approach to the cohesive, vibrational, and phase stability properties of the MX (cF8) NaCl-type structure compounds formed by M = Sc to Ni of the 3d-transition-metal series and M = Y to Pd of the 4d-transitionmetal series, with X = C and N. The cohesive energy (Ecoh) and a characteristic energy [E(0)] related to the vibrational entropy show a well-defined pattern of covariation with the average number of electrons per atom of the compound (ne). Various types of homologous behavior of compounds formed by 3d- and 4delements from the same group of the periodic table are detected. In particular, a striking covariation of the Ecoh [and E(0)] values for MX compounds formed by the pairs of elements Sc/Y to Ni/Pd with the increase in ne is established. These various systematic findings are discussed in terms of chemical bonding features of the compounds, which include the hybridization of the p-electron states of C (or N) with the d-states of the transition metals. Using systematic calculations of the crystal Hamiltonian populations, a comprehensive explanation is developed, which relies on the progressive occupation of bonding and antibonding electronic orbitals. Información suministrada por el agente en SIGEVA

Palabras Clave

VIBRATIONAL AND COHESIVE PROPERTIESCHEMICAL BONDING TRANSITION METALSCARBIDES AND NITRIDES