Electronic Structures of O2 Molecules Chemisorbed on a (8,0) SWNT with Different Oxygen Contents:A Density Functional Theory Study

摘要

We report a theoretical study on the electronic structures of O2 chemisorbed on a(8,0) SWNT with different oxygen contents of 6.25,12.5 and 25%,respectively.On the basis of DFT calculations,we find that eight O2 molecules chemisorbed on the(8,0) SWNT aligned in the middle row of the circumference of the tube in proportional spacing way,is seen to become metallic,and a significant increase in conductivity is expected.There are different electronic structures of the functionalized systems related to different oxygen contents or O2 molecules' chemisorbed positions.