Research Article

Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

Table 1

Adsorption energy (), charge transfer (), and the binding distance from the gases to Ni atom.

SystemStructure (eV) (e) (Å)

C6H6/SWCNTsFigure 2(a1)
C6H6/Ni-SWCNTsFigure 2(a2)
C8H8/SWCNTsFigure 2(b1)
C8H8/Ni-SWCNTsFigure 2(b2)
C5H8/SWCNTsFigure 2(c1)
C5H8/Ni-SWCNTsFigure 2(c2)
C6H12/SWCNTsFigure 2(d1)
C6H12/Ni-SWCNTsFigure 2(d2)