TITLE

Adsorption of NH[sub 3] and NO[sub 2] molecules on carbon nanotubes

AUTHOR(S)
Chang, Hyunju; Lee, Jae Do; Lee, Seung Mi; Lee, Young Hee
PUB. DATE
December 2001
SOURCE
Applied Physics Letters;12/3/2001, Vol. 79 Issue 23, p3863
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Adsorption of NH[sub 3] and NO[sub 2] molecules on semiconducting single-walled carbon nanotubes is investigated using density functional theory. Both NH[sub 3] and NO[sub 2] molecules are found to bind to carbon nanotubes via physisorption. Electron charge transfer is found to be a major mechanism determining the conductivity change in carbon nanotubes upon exposure to NH[sub 3] and NO[sub 2] molecules. The calculated density of states is also considered to elucidate the differences in the NO[sub 2] and NH[sub 3] gas detection mechanism of carbon nanotubes. © 2001 American Institute of Physics.
ACCESSION #
5562335

 

Related Articles

  • Cation-Ï€ interaction of alkali metal ions with C fullerene: a DFT study. Moradi, Morteza; Peyghan, Ali; Bagheri, Zargham; Kamfiroozi, Mohammad // Journal of Molecular Modeling;Aug2012, Vol. 18 Issue 8, p3535 

    Using first principle calculations, we investigated cation-Ï€ interactions between alkali cations (Li, Na, and K) and pristine C or doped fullerenes of BC, and NC. The most suitable adsorption site is found to be atop the center of a six-membered ring of the exterior surface of C molecule....

  • Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions. Xin-Yao Yu; Qiang-Qiang Meng; Tao Luo; Yong Jia; Bai Sun; Qun-Xiang Li; Jin-Huai Liu; Xing-Jiu Huang // Scientific Reports;10/7/2013, p1 

    Werevealed an interesting facet-dependent electrochemical behavior toward heavy metal ions (HMIs) based on their adsorption behaviors. The (111) facet of Co3O4 nanoplates has better electrochemical sensing performance than that of the (001) facet of Co3O4 nanocubes. Adsorption measurements and...

  • First-principles investigation of charge density analysis of various adatom adsorptions on graphene. Nakada, Kengo; Ishii, Akira // AIP Conference Proceedings;12/22/2011, Vol. 1399 Issue 1, p793 

    DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on graphene. We study the charge density analysis of various adatom adsorption on graphene sheet for a lot of atomic species including transition metals, noble metals,...

  • Investigation of the adsorption and diffusion interaction of atomic hydrogen with low-index surfaces of crystal aluminum nanoplates. Zaitsev, A.; Pleskachevskii, Yu.; Chizhik, S. // Journal of Engineering Physics & Thermophysics;May2011, Vol. 84 Issue 3, p554 

    By the method of density functional in the local density and generalized gradient approximation, the dependences of the potential energy of interaction of atomic hydrogen with low-index surfaces of aluminum nanoplates have been calculated. The spatial configurations of hydrogen atoms and surface...

  • Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster. Beheshtian, Javad; Tabar, Mohammad; Bagheri, Zargham; Peyghan, Ali // Journal of Molecular Modeling;Mar2013, Vol. 19 Issue 3, p1445 

    Adsorption of three alkaline earth cations inside and outside of a BN nano-cage in aqueous medium was investigated using density functional theory. The results obtained are discussed in terms of thermodynamic, geometric, and electronic properties. Based on the calculation of enthalpy changes at...

  • Interaction of carbon monoxide with small metal clusters: a DFT, electrochemical, and FTIR study. Adams, Brian D.; Asmussen, Robert M.; Chen, Aicheng; Mawhinney, Robert C. // Canadian Journal of Chemistry;Dec2011, Vol. 89 Issue 12, p1445 

    The adsorption of CO molecules onto small metal clusters was studied using density functional theory (DFT) calculations, and experimental electrochemical and attenuated total reflection-Fourier transform infrared spectroscopic (ATR-FTIR) techniques were used to examine CO adsorbed onto...

  • Electronic properties of strained Si/Ge core-shell nanowires. Xihong Peng; Paul Logan // Applied Physics Letters;4/5/2010, Vol. 96 Issue 14, p143119 

    We investigated the electronic properties of strained Si/Ge core-shell nanowires along the [110] direction using first principles calculations based on density-functional theory. The diameter of the studied core-shell wire is up to 5 nm. We found the band gap of the core-shell wire is smaller...

  • Communication: Nanosize-induced restructuring of Sn nanoparticles. Sabet, Sareh; Kaghazchi, Payam // Journal of Chemical Physics;5/18/2014, Vol. 140 Issue 19, p191102-1 

    Stabilities and structures of β- and α-Sn nanoparticles are studied using density functional theory. Results show that β-Sn nanoparticles are more stable. For both phases of Sn, nanoparticles smaller than 1 nm (∼48 atoms) are amorphous and have a band gap between 0.4 and 0.7 eV....

  • First-principles calculations of the dielectric properties of silicon nanostructures. Hamel, S.; Williamson, A. J.; Wilson, H. F.; Gygi, F.; Galli, G.; Ratner, E.; Wack, D. // Applied Physics Letters;1/28/2008, Vol. 92 Issue 4, p043115 

    We have investigated the static dielectric properties of silicon rods and slabs below 10 nm, in the long wavelength limit, by using first-principles density functional theory calculations. Surface structure is found to be the most important factor affecting the changes of the dielectric response...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics