A DFT study of SO2 and H2S gas adsorption on Au-doped single-walled carbon nanotubes
作者： Xiaoxing Zhang , Ziqiang Dai , Qinchuan Chen , Ju Tang
DOI: 10.1088/0031-8949/89/6/065803
关键词:
摘要: … Charge transfer and frontier orbital energies were calculated to study the effect of gas adsorption … E HOMO is the highest occupied molecular orbital (HOMO) energy and E LUMO is the …
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Zhang Jian-Dong, Yang Chun, Chen Yuan-Tao, Zhang Bian-Xia, Shao Wen-Ying, A density functional theory study of absorption behavior of CO on Au-doped single-walled carbon nanotubes Acta Physica Sinica. ,vol. 60, pp. 106102- 106102 ,(2011) , 10.7498/APS.60.106102
B. Delley, An all‐electron numerical method for solving the local density functional for polyatomic molecules Journal of Chemical Physics. ,vol. 92, pp. 508- 517 ,(1990) , 10.1063/1.458452
B. Delley, From molecules to solids with the DMol3 approach Journal of Chemical Physics. ,vol. 113, pp. 7756- 7764 ,(2000) , 10.1063/1.1316015
Sung Jin Kim, Yong Jin Park, Eun Ju Ra, Ki Kang Kim, Kay Hyeok An, Young Hee Lee, Jae Young Choi, Chan Ho Park, Seok Kwang Doo, Min Ho Park, Cheol Woong Yang, Defect-induced loading of Pt nanoparticles on carbon nanotubes Applied Physics Letters. ,vol. 90, pp. 023114- ,(2007) , 10.1063/1.2430993
M. Penza, G. Cassano, R. Rossi, M. Alvisi, A. Rizzo, M. A. Signore, Th. Dikonimos, E. Serra, R. Giorgi, Enhancement of sensitivity in gas chemiresistors based on carbon nanotube surface functionalized with noble metal (Au, Pt) nanoclusters Applied Physics Letters. ,vol. 90, pp. 173123- ,(2007) , 10.1063/1.2722207
Jing Kong, Nathan R Franklin, Chongwu Zhou, Michael G Chapline, Shu Peng, Kyeongjae Cho, Hongjie Dai, Nanotube molecular wires as chemical sensors Science. ,vol. 287, pp. 622- 625 ,(2000) , 10.1126/SCIENCE.287.5453.622
Ruoxi Wang, Dongju Zhang, Wenqi Sun, Zhe Han, Chengbu Liu, A novel aluminum-doped carbon nanotubes sensor for carbon monoxide Journal of Molecular Structure: THEOCHEM. ,vol. 806, pp. 93- 97 ,(2007) , 10.1016/J.THEOCHEM.2006.11.012
P. Pannopard, P. Khongpracha, M. Probst, J. Limtrakul, Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis Journal of Molecular Graphics and Modelling. ,vol. 28, pp. 62- 69 ,(2009) , 10.1016/J.JMGM.2009.04.005
Deepak Srivastava, Madhu Menon, Kyeongjae Cho, NANOPLASTICITY OF SINGLE-WALL CARBON NANOTUBES UNDER UNIAXIAL COMPRESSION Physical Review Letters. ,vol. 83, pp. 2973- 2976 ,(1999) , 10.1103/PHYSREVLETT.83.2973
Natalia C. Tansil, Zhiqiang Gao, Nanoparticles in biomolecular detection Nano Today. ,vol. 1, pp. 28- 37 ,(2006) , 10.1016/S1748-0132(06)70020-2