the possibility of selective sensing of the straight-chain alcohols (including methanol to n-pentanol) by using the c20 fullerene and c18nb nano cage

alcohol with its highly flammable nature to produce co, and co2, and also its greenhouse gas emissions, has considerable effects in changing the ecosystem of earth. the high volumes of annual production of this species, as well as its powerful effects on tropospheric changes, have amplified its adverse impacts. due to these, in this project, by examining the possibility of c20 fullerene (and its nitrogen-boron decorated form (c18nb)) in selective sensing of the low weight straight-chain alcohols (including methanol to n-pentanol), we have attempted to find a new approach for detecting those species.

the results show that the c18nb cage senses the existence of methanol (δeg= 0.090 ev) better than the c20 fullerene (δeg= -0.037 ev). also, the results indicate that both the c20 fullerene and the c18nb nanocage could sense methanol, clearer and more selective than other mentioned alcohols. moreover, the results show, that adsorption of methanol by the two mentioned sorbents is thermodynamically more favorable compared to the other alcohols. also, adsorption of this alcohol by c18nb is significantly favorable than that of c20 fullerene (in view of thermodynamics).