Effect of High Pressure on the Transformations of Ferrocene-Filled, Single-Wall, Carbon Nanotubes: Density Functional Theory and Raman Spectroscopy Studies

2016 ◽  
Vol 120 (40) ◽  
pp. 23189-23196 ◽  
Author(s):  
Zhen Yao ◽  
Jing Zhang ◽  
Ming-Guang Yao ◽  
Shuang-Long Chen ◽  
Bing-Bing Liu
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
Functional Theory ◽  
Single Wall Carbon ◽  
Spectroscopy Studies

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

2017 ◽  
Vol 2017 ◽  
pp. 1-8 ◽  
Author(s):  
Qianqian Wan ◽  
Yancheng Xu ◽  
Xiaoxing Zhang
Keyword(s):  
Lung Cancer ◽  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Early Stage ◽  
Adsorption Properties ◽  
Single Wall Carbon Nanotubes ◽  
Functional Theory ◽  
Single Wall Carbon

A lot of useful information is contained in the human breath gases, which makes it an effective way to diagnose diseases by detecting the typical breath gases. This work investigated the adsorption of typical lung cancer breath gases: benzene, styrene, isoprene, and 1-hexene onto the surface of intrinsic and Ni-doped single wall carbon nanotubes through density functional theory. Calculation results show that the typical lung cancer breath gases adsorb on intrinsic single wall carbon nanotubes surface by weak physisorption. Besides, the density of states changes little before and after typical lung cancer breath gases adsorption. Compared with single wall carbon nanotubes adsorption, single Ni atom doping significantly improves its adsorption properties to typical lung cancer breath gases by decreasing adsorption distance and increasing adsorption energy and charge transfer. The density of states presents different degrees of variation during the typical lung cancer breath gases adsorption, resulting in the specific change of conductivity of gas sensing material. Based on the different adsorption properties of Ni-SWCNTs to typical lung cancer breath gases, it provides an effective way to build a portable noninvasive portable device used to evaluate and diagnose lung cancer at early stage in time.

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