INVESTIGADORES
AMBRUSI Ruben Eduardo
artículos
Título:
Rhodium Clustering Process on Defective (8,0) SWCNT: Analysis of Chemical and Physical Properties Using Density Functional Theory
Autor/es:
RUBÉN E. AMBRUSI; CARLA R. LUNA; MARIO G. SANDOVAL; PABLO BECHTHOLD; MARÍA E. PRONSATO; ALFREDO JUAN
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2017 vol. 425 p. 823 - 832
ISSN:
0169-4332
Resumen:
The Spin-polarizeddensity functional theory is used to study the effect of a single vacancy in a(8,0) single-walled carbon nanotube (SWCNT) on the Rh clustering process. Thevacancy is considered oxygenated and non-oxygenated and, in each case,different Rhn cluster sizes (n =1- 4) are taken into account. Forthe analysis of these systems some physical and chemical properties arecalculated, such as binding energy (Eb),work function (WF), magnetic moment, charge transfer, bond length, band gap (Eg),and density of state (DOS). From this analysis it can be concluded that: asingle Rh atom and Rh2 dimer are adsorbed on vacancy without oxygen,whereas Rh3 and Rh4 clusters prefer to be adsorbed onoxygenated vacancy. In all cases, Rh adsorption induces a magnetic moment. Whenthe Rh atom and Rh2 dimer are bonded to the defective SWCNT, it hasbeen found that they show a semiconductor behavior that could be interesting touse in the spintronic area. In the case of Rh3 and Rh4clusters our results show a metallic behavior suggesting that these systems aregood candidates for nanotube contact.
