Adsorption and dissociation of carbon monoxide on iron and iron-carbon clusters: Fe n  + 2CO and Fe n C + 2CO, n = 4 and 7. A theoretical study

Characterization of Magnetic Series of Iron–Carbon Clusters FenC0,±1 (n ≤ 13)

“…31 Therefore, a lot of work has yet to be done to elucidate the behavior of magnetism on mixed iron−carbon species since observations can be extended to other derivatives based on iron clusters. 52 From all of the above, this work aims, based on previous studies about small pure iron 3 and iron−carbon clusters, 9,51 to extend the knowledge on mixed iron−carbon clusters. In this sense, density functional theory (DFT) calculations have proven 49,51 to provide reliable results, being comparable to the most expensive wavefunction-based quantum chemistry methods.…”

Small binary iron‐carbon clusters with persistent high magnetic moments. A theoretical characterization

“…Pure iron clusters have attracted the attention of the scientific community for several years because of their unusual properties . In this sense, chemical reactivity, electronic, magnetic, and optical properties depend strongly on the number of constituents . From all of these, superparamagnetism is probably the most relevant property exhibit by these nanoparticles .…”

“…Thus, a full characterization of these species is mandatory. Moreover, interaction of carbon monoxide molecules with pure iron clusters in the gas phase is the current object of exhaustive theoretical and experimental studies . Finally, iron clusters deposited on surfaces or enclosed inside carbon cages are being investigated because of their unusual properties.…”

“…On the same line, Valencia et al carried out a study, by means of the BPW91 functional and the slightly larger basis set 6‐311++G(2d,2p), of the bonding among Fe 6 clusters and two benzene molecules. Recently, adsorption and dissociation of carbon monoxide on the iron and iron‐carbon clusters, Fe 4,7 and Fe 4,7 C, was studied at that same level of theory . In summary, a theoretical description of the interaction of carbon atoms with iron clusters is important; both for the development of materials and for the application of iron as a catalyst.…”

The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives

“…13,14 Moreover, it should have a high surface to volume ratio over which the analyte can easily and effectively interact. 15 A large number of materials such as zeolites, 16 metal-organic frameworks, 2,3,17,18 metal clusters, 19 pristine and boron-doped graphene, 20 graphene, [21][22][23] semiconductor nanowires, 24 carbon nitride, 25 boron nitride, 26 aluminum nitride 27 and phosphorous carbide sheets, 28 have been studied in the past few decades as sensors for detecting trace quantities of these explosives. The major problems still faced by the sensor industries are cost, limited sensitivity, and the lack of reproducibility and sensitivity of the sensor to humidity and temperature.…”