title: Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases.
abstract: Based on density-functional theory and non-equilibrium Green's function calculations, we demonstrate that endohedral metallofullerenes (EMFs) are reactive to open-shell gases, and therefore have the potential application as selective open-shell gas sensors. The adsorption of eight gas species (CO, H2O, H2S, NO2, NO, SO2, O2 and NH3) on three EMFs (M@C60, M = Ca, Na and Sr) shows that the adsorption energies of the EMFs towards NO2 and NO are significantly higher than the closed-shell species. Moreover, the high selectivity appears relatively insensitive to the inserted metal atoms. The calculated current-voltage characteristics of gold-M@C60-gold structures (M = Ca, Na) show that the adsorption of NO2 leads to significant change in conductivity, suggesting a potential application as an EMF gas resistive sensing device.
authors.affiliation: School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia. sherif.abbas@sydney.edu.au.
authors.forename: Sherif Abdulkader
authors.initials: SA
authors.lastname: Tawfik
authors.forename: X Y
authors.initials: XY
authors.lastname: Cui
authors.forename: S P
authors.initials: SP
authors.lastname: Ringer
authors.forename: C
authors.initials: C
authors.lastname: Stampfl