Oxidized single-walled carbon nanotubes and nanocones: a DFT study

Abstract

B3LYP/6-31G optimized structures of carbon nanotube oxidized model. The left and right pictures show the oxidized molecules on the cap and tubular regions, respectively.

1H and 195Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

“…In this work we re-optimize the geometries of the molecular models of cDDP@CNTox or complex I (C 168 H 24 O 15 Cl 2 N 2 Pt) and cDDP@CNCox or complex II (C 250 H 38 O 20 Cl 2 N 2 Pt) inclusion complexes reported in our previous studies 26 at a higher level of theory: B3LYP/LANL2DZ/def2-SVP/IEF-PCM(UFF). The oxidized nanostructures topologies correspond to the nal geometries obtained by De Souza et al 60 in a study of the oxidation mechanism of the surfaces of carbon nanotubes and nanocones. Thus, here we shall describe the changes in the geometry of each inclusion complex and the 195 Pt and 1 H NMR chemical shis, not reported in the literature yet.…”

Topological modeling of 1-Pentagon carbon nanocones – topological efficiency and magic sizes

“…The P = 6 case corresponds to the cylindrical nanotubes and fullerenes with all possible "nanobarrel" variants [6]. As documented in the literature [3,4], the pentagons at the tip apex of the nanocone makes those carbon structures an analog of the ending cups of the carbon nanotubes (1D fullerenes [6]) whose electronical states show the peculiar presence of resonant peaks also observed in multiwall carbon nanotubes. A somehow heuristic argument [3] helps to clarify the effects played by the pentagonal rings at the apices of the nanocones on the local density of states that strongly depends on the "pentagon concentration and topology" of the pentagons dispersed in the hexagonal structure.…”

“…On the way towards the proper modeling of carbon nanocones as drug-nanocarrier, in the relevant study [4] the authors apply detailed DFT calculations to investigate the electronic and energetic features of CNC oxidized-forms. Oxidized "topologies" are in fact necessary in order to produce materials with advanced adsorption and releasing properties.…”

“…The oxidizing mechanism, previously proposed for carbon nanotubes oxidation, exploits the presence of O 2 and H 2 O molecules leading to local formation of the carboxyl and hydroxyl groups in the region of the CNCox cap (see also articles [2] and related literature). The main discovery reported in [4] is about the presence of oxidized vacancies on the wall of the carbon structures. With the progress of the oxidation process large holes (with diameter up to 11 Å) in fact do appear on the CNC surface.…”

Insight into the Mechanisms of Low Coverage Adsorption of N-Alcohols on Single Walled Carbon Nanohorn

“…Due to sieving effect nitrogen is able to penetrate the whole pore space while SF 6 can be useful for nanoporosity characterisation. The Density Functional Theory (DFT) analysis of defects created by the presence of surface oxygen groups on SWCNH was discussed by De Souza et al [ 11 ]. Krungleviciute et al [ 12 ] studied adsorption of Ne and CF 4 on closed SWCNH at two temperatures.…”