Ads orption properties o f CO on (۴,۰), (۶,۰), and (۸,۰) zigzag si ngle-walle d carbon na notubes: a density functional study

In the r ecent years, single-walled carbon nanotubes (SWCNTs) have attracted great interest owing to their physical and chemical prope rties[۱-۳] . Because of their size, l arge surface area and hollo w geometry , SWCNTs are being co nsidered as prime materials for gas adsorption [۴-۸], biologica l, chemical, electromechanical sensors and nanoelectronic device [۹,۱۰]. Gas adsorption on carbo n nanotubes is an imp ortant issu e for both the fundamental research and tech nical applications of nanotubes. Sensitivity of CN Ts to the ca rbon mono xide (CO) has been indicated by quantum mechanics calculations.The determination of the structure of adsorbed CO on CNT surfaces is important for understanding its bonding and reactivity in catalysis and other surface phenome na.

کلیدواژه ها:

Nanotube ، Adsorption ، Carbon monoxide ، DFT