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.
| System | Structure | (eV) | (e) | (Å) |
| C6H6/SWCNTs | Figure 2(a1) | | | | C6H6/Ni-SWCNTs | Figure 2(a2) | | | | C8H8/SWCNTs | Figure 2(b1) | | | | C8H8/Ni-SWCNTs | Figure 2(b2) | | | | C5H8/SWCNTs | Figure 2(c1) | | | | C5H8/Ni-SWCNTs | Figure 2(c2) | | | | C6H12/SWCNTs | Figure 2(d1) | | | | C6H12/Ni-SWCNTs | Figure 2(d2) | | | |
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