Sign up & Download
Sign in
Application of DFT

Application of DFT

In this group: 206 papers · 38 members
Invite people to joinAsk to join this groupJoin this groupFollow this groupAccept Invitation
Embed on other sites
RSS feed
Mendeley
Chemistry
Groups

Papers in this group

1 - 20 of 206
Prev
< >
Next
  7. Mechanism of Li adsorption on carbon nanotube-fullerene hybrid system: a first-principles study.
    Wonsang Koh, Ji Il Choi, Kevin Donaher, Seung Geol Lee, Seung Soon Jang in ACS applied materials & interfaces (2011)
    The lithium (Li) adsorption mechanism on the metallic (5,5) single wall carbon nanotube (SWCNT)-fullerene (C(60)) hybrid material system is investigated using first-principles method. It is found that the Li adsorption energy (-2.649 eV) on the…
    Added 2011-12-19
  8. Study of the interface between rhodium and carbon nanotubes.
    Irene Suarez-Martinez, Christopher P Ewels, Xiaoxing Ke, Gustaaf Van Tendeloo, Sebastian Thiess, Wolfgang Drube, et al. in ACS nano (2010)
    X-ray photoelectron spectroscopy at 3.5 keV photon energy, in combination with high-resolution transmission electron microscopy, is used to follow the formation of the interface between rhodium and carbon nanotubes. Rh nucleates at defect sites,…
    Added 2011-12-19
  9. Wall-selective chemical alteration of silicon nanotube molecular carriers.
    Moshit Ben-Ishai, Fernando Patolsky in Journal of the American Chemical Society (2011)
    Recently, there has been significant interest in the synthesis and potential applications of semiconductor nanotubes (NTs). In this context, many efforts have been invested in developing new routes to control and engineer their surface chemistry. We…
    Added 2011-12-19
  11. Isotope effect on band gap and radiative transitions properties of boron nitride nanotubes.
    Wei-Qiang Han, Hua-Gen Yu, Chunyi Zhi, Jianbin Wang, Zhenxian Liu, Takashi Sekiguchi, in Nano letters (2008)
    We have carried out an isotope study on the band gap and radiative transition spectra of boron nitride nanotubes (BNNTs) using both experimental and theoretical approaches. The direct band gap of BNNTs was determined at 5.38 eV, independent of the…
    Added 2011-12-19
  12. Charged diphenylalanine nanotubes and controlled hierarchical self-assembly.
    Minjie Wang, Lingjie Du, Xinglong Wu, Shijie Xiong, Paul K Chu in ACS nano (2011)
    Hexagonal hierarchical microtubular structures are produced by diphenylalanine self-assembly and the ratio of the relative humidity in the growth chamber to the diphenylalanine concentration (defined as the RH-FF ratio) determines the microtubular…
    Added 2011-12-19
  13. Gas sensing with Au-decorated carbon nanotubes.
    Zeila Zanolli, Radouane Leghrib, Alexandre Felten, Jean-Jacques Pireaux, Eduard Llobet, Jean-Christophe Charlier in ACS nano (2011)
    The sensing properties of carbon nanotubes (CNTs) decorated with gold nanoparticles have been investigated by means of combined theoretical and experimental approaches. On one hand, first-principles and nonequilibrium Green's functions techniques…
    Added 2011-12-19
  14. Supported lipid bilayer/carbon nanotube hybrids.
    Xinjian Zhou, Jose M Moran-Mirabal, Harold G Craighead, Paul L McEuen in Nature nanotechnology (2007)
    Carbon nanotube transistors combine molecular-scale dimensions with excellent electronic properties, offering unique opportunities for chemical and biological sensing. Here, we form supported lipid bilayers over single-walled carbon nanotube…
    Added 2011-12-19
Prev
< >
Next

Top tags in this group

Apply tags to papers in My Library or Mendeley Desktop to filter papers in this group by their content