Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis.
暂无分享,去创建一个
J. Limtrakul | P Pannopard | P Khongpracha | M Probst | J Limtrakul | P. Pannopard | P. Khongpracha | M. Probst
[1] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[2] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[3] Carbon nanotubes functionalized by NO2: coexistence of charge transfer and radical transfer. , 2006, The journal of physical chemistry. B.
[4] Chengbu Liu,et al. A novel aluminum-doped carbon nanotubes sensor for carbon monoxide , 2007 .
[5] L. Chiang,et al. Efficient one-flask synthesis of water-soluble [60]fullerenols , 1996 .
[6] Oguz Gulseren,et al. Systematic study of adsorption of single atoms on a carbon nanotube , 2003 .
[7] Jose Maria Kenny,et al. NO2 and CO gas adsorption on carbon nanotubes: Experiment and theory , 2003 .
[8] Zhen Zhou,et al. Computational study of B- or N-doped single-walled carbon nanotubes as NH3 and NO2 sensors , 2007 .
[9] Z. Slanina,et al. Biologically active fullerene derivatives: Computations of structures, energetics, and vibrations of C60(OH)x and C60(NO2)y , 1999 .
[10] B. Delley. Hardness conserving semilocal pseudopotentials , 2002 .
[11] Jose Maria Kenny,et al. Role of defects on the gas sensing properties of carbon nanotubes thin films: experiment and theory , 2004 .
[12] Adsorption configuration of NH3 on single-wall carbon nanotubes , 2005 .
[13] Chengbu Liu,et al. Boron-doped carbon nanotubes serving as a novel chemical sensor for formaldehyde. , 2006, The journal of physical chemistry. B.
[14] Kong,et al. Nanotube molecular wires as chemical sensors , 2000, Science.
[15] Benedict,et al. Hybridization effects and metallicity in small radius carbon nanotubes. , 1994, Physical review letters.
[16] Yoshiyuki Kawazoe,et al. Interaction between a single Pt atom and a carbon nanotube studied by density functional theory , 2006 .
[17] L. Adamowicz,et al. Stacking interaction of cytosine with carbon nanotubes : MP2, DFT and Raman spectroscopy study , 2008 .
[18] S. Ramaprabhu,et al. Nanostructured Pt functionlized multiwalled carbon nanotube based hydrogen sensor. , 2006, The journal of physical chemistry. B.
[19] B. Delley. An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .
[20] Ting Zhang,et al. Palladium Nanoparticles Decorated Single-Walled Carbon Nanotube Hydrogen Sensor , 2007 .
[21] Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study. , 2005, The journal of physical chemistry. B.
[22] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[23] H. Orita,et al. DFT investigation of CO adsorption on Pt(211) and Pt(311) surfaces from low to high coverage. , 2005, The journal of physical chemistry. B.
[24] Thomas Strassner,et al. Evaluation of Functionals O3LYP, KMLYP, and MPW1K in Comparison to B3LYP for Selected Transition-Metal Compounds. , 2005, Journal of chemical theory and computation.
[25] R. C. Forrey,et al. On the Sequential Hydrogen Dissociative Chemisorption on Small Platinum Clusters: A Density Functional Theory Study , 2007 .
[26] Steven T. Evans,et al. Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling , 2008 .
[27] Kyeongjae Cho,et al. Ab Initio Study of Doped Carbon Nanotube Sensors , 2003 .
[28] B. Delley. From molecules to solids with the DMol3 approach , 2000 .
[29] Michele Penza,et al. Enhancement of sensitivity in gas chemiresistors based on carbon nanotube surface functionalized with noble metal (Au, Pt) nanoclusters , 2007 .
[30] Perla B. Balbuena,et al. Roles of proton and electric field in the electroreduction of O2 on Pt(111) surfaces: Results of an ab-initio molecular dynamics study , 2004 .
[31] S. Ciraci,et al. Systematic ab initio study of curvature effects in carbon nanotubes , 2002, cond-mat/0203229.
[32] M. Payne,et al. Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study , 2000 .
[33] Peter Pulay,et al. H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional. , 2006, Journal of chemical theory and computation.
[34] Niranjan Govind,et al. Nanotube-based gas sensors - role of structural defects , 2006 .
[35] Hongjie Dai,et al. Ab initio study of CNT NO2 gas sensor , 2004 .
[36] Jae Do Lee,et al. Adsorption of NH3 and NO2 molecules on carbon nanotubes , 2001 .
[37] Alexander Star,et al. Gas sensor array based on metal-decorated carbon nanotubes. , 2006, The journal of physical chemistry. B.
[38] Cheol-Woong Yang,et al. Defect-induced loading of Pt nanoparticles on carbon nanotubes , 2007 .