In vestigatio n of the interaction of carbon dioxide fl uid with internal a nd external single-wall carbon nanotubes by DFT

The special geo metry and unique properties of carbon nan otubes offer great potential applications, inclu ding nanoelectronic devices, energ y storage, c hemical pr obes and se nsors, field emission di splays, etc. [۱]. The el ectronic properties of single-wall carbon nano tubes (SWNTs) can be considerably affected by the presence of ad sorbed mo lecules. This has important consequences for device applications that use SWN Ts as the bases of chemical sensors. Advantag es of carbo n nanotubes (CNTs) ove r other mat erials as good sensors are due to their small size , high stren gth, high electrical and thermal conductivity, and high specific area. The effects of absor bance of gas on S WNTs were studied theoretically and experimentally [۲ –۶]. In the present study, density functional calculation at the B۳LY P/۶-۳۱۱G level of the ory is used to determine effective parameters o f (۵, ۰) and (۵, ۵) SWNT as carbon dioxide se nsors. Adsorption on both inner and outer surfaces of nanotu bes and CO۲ rotation are examined.

کلیدواژه ها:

Adsorption energ y ، Carbon Nanotube ، DF T ، Carbon d ioxide fluid