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To explore the novel application of boron nitride nanotube (BNNT), we have investigated the structural, magnetic and electronic properties of CO and NO molecules adsorption on transition metals (TM=V, Cr, Mn, Fe, Co or Ni) doped (8,0) BNNT using first-principle calculations. The combining processes of all gas adsorption on TM-doped BNNT are exothermic, accompanying with larger formation energies and...
To exploit the potential application of nitride nanotube (BNNT), the adsorption of sulfur dioxide (SO2) on pristine and Mn-doped BNNT was theoretically studied using first-principles approach based on density functional theory (DFT). The most stable adsorption geometry, adsorption energy, magnetic moment, charge transfer and density of states of these systems are discussed. SO2 molecule is weakly...
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