First principle investigation of transport properties of Lindqvist derivatives based molecular junction.
The transport properties of Lindqvist type-polyoxometalates H₂Mo₆O₁₉ (M=Mo, W) sandwiched between carbon nanotube electrodes are investigated by using density functional theory combined with the non-equilibrium Green's function method. It is found that the precise position of the protonation has little effect on the transport properties of H₂Mo₆O₁₉, as it is established by investigating two different geometries. Furthermore we have discovered that H₂Mo₆O₁₉ and H₂Mo₆O₁₉ display similar conduction profiles with the main conduction mechanism being quantum tunneling. With a large energy gap and robust structural stability these molecules appear to be good candidate for high bias applications.
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, People's Republic of China.
Shizheng
S
Wen
Wei
W
Guan
Zhongmin
Z
Su
Likai
L
Yan
Stefano
S
Sanvito
D004553:Electric Conductivity; D004566:Electrodes; D004583:Electrons; D008956:Models, Chemical; D008982:Molybdenum / Q000737:chemistry*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D017973:Tungsten Compounds / Q000737:chemistry*
D037742:Nanotubes, Carbon; D011522:Protons; D017973:Tungsten Compounds; D008982:Molybdenum