Adsorption of rare gases on the C-20 nanocage: a theoretical investigation

作者：Rahimi Rezvan; Kamalinahad Saeedeh; Solimannejad Mohammad^*

来源：Materials Research Express, 2018, 5(3): 035006.

DOI：10.1088/2053-1591/aab0e3

• C-20
• ScC19
• DFT
• adsorption

The adsorption of rare gases (Rg) on the external surface of pristine and Sc-doped C-20 (ScC19) nanocage is investigated using density functional theory (DFT). Also, time-dependent density functional theory (TD-DFT) and natural bond orbital (NBO) calculations are performed at the CAM-B3LYP/6-31G (d) level. The NBO analyses indicate that the adsorption of Rg molecules with studied nanocage significantly alters its electronic nature. Theoretical results have shown that Rg is weakly adsorbed on the pristine C-20, so this nanocage cannot be a proper sensor for detecting and sensing rare gases. In order to improve properties of the nanocage as a promising sensor, Sc-doping process was investigated. The more negative adsorption energies (Eads) of Rg/ScC19 means that adsorption of Rg on the surface of ScC19 is energetically more favored than C-20 and other nano-structures as reported in previous studies. It is expected that significant changes in the electronic properties caused by Rg may be used for designing new sensors for detection of rare gases.

• 出版日期2018-3