We present a detailed theoretical study of the behavior of mono-vacancy and B-doped defects in carbon heterojunction nanodevices. We have introduced a complete set of formation energy and surface reactivity calculatio...We present a detailed theoretical study of the behavior of mono-vacancy and B-doped defects in carbon heterojunction nanodevices. We have introduced a complete set of formation energy and surface reactivity calculations, considering a range of different diameters and chiralities of combined carbon nanotubes. We have investigated three distinct combinations of carbon heterojunctions using density functional theory (DFT) and applying B3LYP/3-21g: armchair-armchair herteojunctions, zigzag-zigzag heterojunctions, and zigzag-armchair heterojunctions. We have shown for first time a detailed study of formation energy of mono-vacancy and B-doped defects of carbon heterojunction nanodevices. Our calculations show that the highest surface reactivity is found for the B-doped zigzag-armchair heterojunctions and it is easier to remove the carbon atom from the network of heterojunction armchair-armchair CNTs than the heterojunction zigzag-armchair and zigzag-zigzag CNTs.展开更多
A 1D chain-like organic-inorganic hybrid rare earth derivative of polyoxometalate H0.5[Sm（H2O）6]0.25[Sm（H2O）5]0.25{[Sm（H2O）7][Sm（H2O）2（DMSO）][SiW11O39]}·4.5H2O has been firstly synthesized by reaction ...A 1D chain-like organic-inorganic hybrid rare earth derivative of polyoxometalate H0.5[Sm（H2O）6]0.25[Sm（H2O）5]0.25{[Sm（H2O）7][Sm（H2O）2（DMSO）][SiW11O39]}·4.5H2O has been firstly synthesized by reaction of α-K8SiW11O39.13H2O, HClO4, Sm2O3 with dimethyl sulfoxide （DMSO） and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The neighboring polyanionic units {[Sm（H2O）7][Sm（H2O）2（DMSO）][SiWHO39]}^2- are bridged together to a 1D chain structure by means of [Sm（H2O）2（DMSO）]^3＋ ion.展开更多
文摘We present a detailed theoretical study of the behavior of mono-vacancy and B-doped defects in carbon heterojunction nanodevices. We have introduced a complete set of formation energy and surface reactivity calculations, considering a range of different diameters and chiralities of combined carbon nanotubes. We have investigated three distinct combinations of carbon heterojunctions using density functional theory (DFT) and applying B3LYP/3-21g: armchair-armchair herteojunctions, zigzag-zigzag heterojunctions, and zigzag-armchair heterojunctions. We have shown for first time a detailed study of formation energy of mono-vacancy and B-doped defects of carbon heterojunction nanodevices. Our calculations show that the highest surface reactivity is found for the B-doped zigzag-armchair heterojunctions and it is easier to remove the carbon atom from the network of heterojunction armchair-armchair CNTs than the heterojunction zigzag-armchair and zigzag-zigzag CNTs.
文摘A 1D chain-like organic-inorganic hybrid rare earth derivative of polyoxometalate H0.5[Sm（H2O）6]0.25[Sm（H2O）5]0.25{[Sm（H2O）7][Sm（H2O）2（DMSO）][SiW11O39]}·4.5H2O has been firstly synthesized by reaction of α-K8SiW11O39.13H2O, HClO4, Sm2O3 with dimethyl sulfoxide （DMSO） and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The neighboring polyanionic units {[Sm（H2O）7][Sm（H2O）2（DMSO）][SiWHO39]}^2- are bridged together to a 1D chain structure by means of [Sm（H2O）2（DMSO）]^3＋ ion.
