Boron-Substit uted C۲۰Cage and B owl Fullerene Structures;Can They be one of the options for C l۲ Adsorbent? A D FT Study

The M PW۱PW۹۱/۶-۳۱++G* * density functional calculations w ere used to obtain inter action energies between Cl۲ and nanostructu res of C ۲۰(cage), C۲۰(bowl) ,C۲۰ H۱۰(bowl) , C۱۹H۱۰B(bowl, penta) ,C۱۹H ۱۰B(bowl, hexa). In each case, Cl۲is adso rbed abov e the pentag onal and he xagonal sit es. The charge-transfer, electronic c hemical pot ential, ¨HL G and Adsorption energ yof Cl۲molecule is considered as a measure of the ability to adsorption. All results shown thatBoron substitution in pentaposition in C۱۹H۱۰B (bowl) may be suitable f or the adsorp tion of Cl۲ molecule.

کلیدواژه ها:

“Cl۲ Adsorption” ، “Bowl Bor on-SubstitutedC۲۰” ، “D FT”