Hexagonal-Like Carbon Nanocage Enhanced Selective Sensing toward Organic Molecules

الملخص

Selective sensing technologies have attracted considerable attention due to the broad range of their applications in environmental monitoring, industrial and public safety, as well as in chemical analysis and molecular electronics. Here, we propose a novel hexagonal-like carbon nanocage (h-LCNC) as a nanosensor for selective sensing toward three organic molecules, namely benzene (BZ), tetracyanoethylene (TCNE), and tetrathiafulvalene (TTF). First-principles density functional theory (DFT) was carried out to investigate the electronic structure and selective sensing performance of the h-LCNC. Density of states (DOS) calculations show that the bare h-LCNC is a semiconductor with an energy gap of 0.764 eV. The sensing performance of the h-LCNC was assessed through structural relaxation, DOS, local density of states (LDOS), adsorption energy (E_ads), charge transfer (Ch_Tr), and recovery time () analyses.  These results reveal different interactions between the molecules and the h-LCNC surface, which translate into distinct DOS, LDOS, E_ads, Ch_Tr, and  responses that enable efficient discrimination among the BZ, TCNE, and TTF molecules. These findings provide a promising basis for the development of more accurate and sensitive nanoscale sensors.