Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory

Abstract

Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory, Applied Surface Sciencehttp://dx. HighlightsRh3 and Rh4 clusters prefer to be adsorbed on oxygenated vacancy. Rh adsorption induces a magnetic moment. Rh atom and Rh2 dimer bonded to the defective SWCNT, show a semiconductor behavior. Rh3 and Rh4 show a metallic behavior. AbstractThe Spin-polarized density 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. The vacancy is considered oxygenated and non-oxygenated and, in each case, different Rhn cluster sizes (n =1-4) are taken into account. For the analysis of these systems some physical and chemical properties are calculated, 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: a single Rh atom and Rh2 dimer are adsorbed on vacancy without oxygen, whereas Rh3 and Rh4 clusters prefer to be adsorbed on oxygenated vacancy. In all cases, Rh adsorption induces a magnetic moment. When the Rh atom and Rh2 dimer are bonded to the defective SWCNT, it has been found that they show a semiconductor behavior that could be interesting to use in the spintronic area. In the case of Rh3 and Rh4 clusters our results show a metallic behavior suggesting that these systems are good candidates for nanotube contact.

The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study

“…[22] found that Ti atoms prefer to form clusters on the C 60 surface. Similar results are reported on SWCNT with Rh [18,19]. On the other hand, a theoretical study reports that doping carbon fullerenes with alkali atoms (Li, Na and K) improves the molecular hydrogen adsorption capacity of them [23].…”

“…This supercell size ensures no interaction among periodic images. For simulate the vacancy one C atom is removed, a detailed description of this defective nanotube was reported on our previous work [18].…”

Gas Sensing Mechanism and Adsorption Properties of C2H4 and CO Molecules on the Ag3–HfSe2 Monolayer: A First-Principle Study

“…Speaking of the performance of Ag 3 doping on the HfSe 2 monolayer, three doped sites were taken into account. They are named T se1 (a tripod site right upside the lower-layer Se atoms), T se2 (right upside the upper-layer Se atoms), and T Hf (a tripod site right upside the mid-layer Hf atoms) ( Ambrusi et al, 2017 ; Ju et al, 2017 ; Mi et al, 2021 ). As far as the most stable doped configuration, the lower the binding energy ( E b ), the more stable is the structure.…”

Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction

“…These structural findings are in agreement with literature. 65,66 After the O-O bond breaking and the C-O-Fe bond formation, a larger excess of electrons on the O (label as O 1 in Table 3) is found respect to that corresponding to the oxygen in the O-Fe bond (label as O 2 in Table 3). The iron atom state remains unchanged (Bader charge value E+1|e|) after dissociation.…”