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

Non-covalent functionalization of single walled carbon nanotubes with Fe-/Co-porphyrin and Co-phthalocyanine for field-effect transistor applications

“…The diameter of SWNT (8,0) equals 8a/π = 0.63 nm (a = 0.249 nm = the module of the unit vectors of the graphene lattice) such that it is a reasonable compromise between computation costs and a realistic size. Moreover SWNT (8,0) has been widely studied and the theoretical calculation results can be found in the literature [35][36][37][38][39]. For the optimized geometry of the SWNT (8,0), the PBE0 calculated band gap is 1.55 eV.…”

First-Principles Calculations for Adsorption of HF, COF2, and CS2 on Pt-Doped Single-Walled Carbon Nanotubes

“…In recent years, due to the strong responsivity, small size, and high sensitivity of a single-walled carbon nanotube (SWCNT), − it has been a research hotspot as a sensor material. Moreover, the gas sensitivity of the SWCNT will enhance after decorating its surface with transition metals − and realize its application to detect some gases .…”

B12-containing volleyball-like molecule for hydrogen storage

“…Compared with the hydrogen storage technologies of high pressure tank and liquid state storage, which are limited by the large size and weight of the tank and the high cost for liquefaction, the solid state storage has become a popular technology which can storage hydrogen by providing storage mediums and release it without changing the structure of mediums. A large amount of work has proved that carbon nanostructures (including carbon fullerenes, carbon nanotubes and graphyne), which decorated by the alkali metal atoms, [30][31][32][33][34] alkaline-earth metal atoms [35][36][37][38] and transition-metal atoms, [39][40][41][42][43][44] can be the promising hydrogen storage mediums. Similarly, boron nanostructures decorated by the metal atoms can also be applied in hydrogen storage.…”