Hydrogen storage on chains-terminated fullerene C20 with density functional theory

High capacity reversible hydrogen storage in Si substituted and Li decorated C 20 fullerene: Acumen from density functional theory simulations

“…The structural parameters of the host clusters are provided in Table 2. The C‐C and C‐Si bond lengths of the optimized and are observed to be in agreement with the results demonstrated by Koohi et al 45 The binding energies of and calculated using the formula are observed to be −6.20 eV and −6.0 eV respectively, which is a little lower than that of (−7.54 eV). Further, the binding energies of a single Li decorated over the energetically minimum sites (pentagonal rings containing one Si and four carbon atoms) of and cages are observed to be 1.99 eV and 3.16 eV, respectively.…”

“…From the figure, it can be observed that the Li center of and cages can adsorb a maximum of 5H 2 molecules, making the final saturated hydrogen adsorbed complex as Si 2 C 18 Li 6 ‐30H 2 and Si 4 C 16 Li 6 ‐30H 2 . From the sequential adsorption study, the maximum gravimetric densities calculated using Equation () for and complexes are obtained as 16.15% and 14.87%, respectively, which are relatively higher than the results reported by Sahoo et al for Li decorated fullerene 39 and Huang et al for chain‐terminated fullerene 45 . The average adsorption energies of Si 2 C 18 Li 6 ‐30H 2 and Si 4 C 16 Li 6 ‐30H 2 cages are found to be 0.130 eV and 0.131 eV/H 2 , respectively, which are relatively lower than the adsorption energies reported by Huang et al for chain‐terminated fullerene, 45 Ammar et al for Ti decorated fullerene 34 and almost comparable to that for Li decorated fullerene as studied by Sahoo et al 39 It signifies that the adsorption is in the quasi‐molecular and the fact is also established during their geometrical analysis.…”

“…Esrafili et al studied that Al decorated cage could adsorb molecules with an average adsorption energy of 0.30 eV/H 2 44 . Huang et al have demonstrated that the maximum storage capacity of the chain‐terminated fullerene is 5.7% with average adsorption energy lying in the range of 0.30 ‐ 1.18 eV 45 …”

Self‐Assembled Fullerene Nanostructures: Synthesis and Applications

“…[20] In another work, carbon atomic chains and Ti terminated C 20 were theoretically designed and it has been demonstrated that T-terminated C 20 are considered as the good candidates for hydrogen storage. [21] Another interesting fullerene molecule is C 28 which is the smallest and stable chiral fullerene and exhibits a high reactivity. [22] C 28 could be formed by the fusion of fullerenes with compatible symmetry such as C 10 and C 18 [23] and has a potential for various applications.…”

Alkali metal decorated C60 fullerenes as promising materials for delivery of the 5-fluorouracil anticancer drug: a DFT approach

“…They have been used in a variety of disciplines, including electronics, sensing, catalysis, gas storage and the environment. [17][18][19][20][21][22][23][24] The high surface-to-volume ratio, superior mechanical and thermal stability, and, most importantly, the ease of functionalization have made these materials an attractive candidate for drug delivery by encapsulating or attaching drugs to their exterior surfaces. 6,[25][26][27] Furthermore, the small size of these systems allows them to move more easily throughout the human body than larger materials.…”