Zhang, J.-M.; Wang, S.-F.; Chen, L.-Y.; Xu, K.-W.; Ji, V. - In: The European Physical Journal B - Condensed Matter and … 76 (2010) 2, pp. 289-299
Adsorption configurations for a series of transition metal (TM) 3d atoms adsorbed on the zigzag (8, 0) BNNT at five different sites have been investigated using the first-principles PAW potential within DFT under GGA. The most stable adsorption sites are different for different TM atoms....