Density functional study of the structural, electronic, and magnetic properties of Mo n and Mo n S (n = 1 − 10) clusters

• Published in: Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology Vol. 19; no. 12; pp. 1 - 15
• Main Authors: Ziane, M., Amitouche, F., Bouarab, S., Vega, A.
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Nature B.V 01.12.2017
• Subjects: Charge transfer; Chemical bonds; Clusters; Density functional theory; Dimerization; Doping; Electron spin; Electron states; Electronegativity; Electronic properties; Ionization; Ionization potentials; Magnetic moments; Magnetic properties; Molybdenum; Moment distribution; Nanoparticles; Sulfides
• ISSN: 1388-0764; 1572-896X
• DOI: 10.1007/s11051-017-4072-7

Structural and electronic properties of pure molybdenum Mon and molybdenum-sulfide MonS (n = 1 − 10) clusters were investigated in the framework of the density functional theory within the generalized gradient approximation to exchange and correlation with the aim of addressing how doping with a single S atom affects the geometries, magnetic properties, and reactivity of pure molybdenum clusters. These clusters exhibit a less marked tendency to dimerization than their isoelectronic Cr counterparts despite sharing their half-filled valence shell configuration. Doping with a single S impurity is enough to change the structure of the host molybdenum cluster to a large extent, as well as to modify the bonding pattern, the magnetic state and the magnetic moment distribution in the Mo host. Vertical ionization potentials and electron affinities are calculated to determine global reactivity indicators like the electronegativity and the chemical hardness. The results are discussed in terms of the thermodynamical and relative stabilities, charge transfer effects, and spin-polarized densities of electronic states.