Eur. Phys. J. B 76, 289–299 (2010) DOI: 10.1140/epjb/e2010-00218-y Regular Article T HE EUROPEAN P HYSICAL JOURNAL B Structural, electronic and magnetic properties of the 3d transition metal atoms adsorbed on boron nitride nanotubes J.-M. Zhang 1, a , S.-F. Wang 1 , L.-Y. Chen 1 , K.-W. Xu 2 , and V. Ji 3 1 College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, P.R. China 2 State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, P.R. China 3 ICMMO/LEMHE UMR CNRS 8182, Universit´ e Paris-Sud 11, 91405 Orsay Cedex, France Received 25 November 2009 / Received in final form 13 March 2010 Published online 2 July 2010 – c  EDP Sciences, Societ`a Italiana di Fisica, Springer-Verlag 2010 Abstract. 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. Partially filled 3d metals V, Cr and Mn can bind strongly with zigzag (8, 0) BNNT, and Sc, Ti, Co and Ni can be chemically adsorbed on the (8, 0) BNNT. The binding between the Fe or Cu atom and the BNNT is only marginal. One unusual case is Zn. Its zero binding energy independent of the adsorption sites implies it can only physically adsorbed on the BNNT mainly stemmed from the van de Waals interaction. Electronic structure analyses show that: (1) for each TM atom adsorbed at five different sites, the total DOS curves of both majority and minority spins make a slightly relative shift along the energy axis, and for each site the total DOS of the minority spin shifts slightly in high energy direction with respect to that of the majority spin lead to a exchange splitting, except fully filled 3d metals Cu and Zn; (2) total DOS curves of both the majority and minority spins for the adsorbed systems shift to the lower energy region compared with that of the pristine (8, 0) BNNT. And the smaller 3d electrons number of the TM atom, the larger shift to the lower energy region of its DOS curves; (3) for V-, Mn- and Fe-adsorbed (8, 0) BNNT, only one type of electrons (either majority spin or minority spin) passes through the Fermi level implies these adsorbed systems are all half-metals. 1 Introduction Because of their unique structures, the carbon nanotubes (CNTs) have been shown to exhibit interesting optical, electronic, superconducting and magnetic properties, and also provide a unique opportunity for fabricating novel one dimensional system [1–4]. Experimental and theoret- ical studies show that most transition metal (TM) atoms can be adsorbed onto CNTs [5–17] thereby the adsorption systems have further applications in many areas such as catalysis [11], hydrogen storage [12], sensing [13–16] and the fabrication of magnetic nanodevices [17]. Advances in both experimental and theoretical investigations have in- spired the development of novel nanodevices through TM atom adsorption on nanotubes. Soon after the discovery of CNTs, one of their iso- electronic structures, boron nitride nanotubes (BNNTs) have been predicted by theoretical calculation [18,19] and synthesized experimentally [20,21]. Different from CNTs, BNNTs are insulators independent of their chirality and diameter and possess the potential for nanoscale elec- tronic devices owing to their special properties such as a e-mail: jianm zhang@yahoo.com strong hardness, high thermal stability and chemical in- ertness [18,22–24]. Experimental and theoretical investiga- tions have also shown that BNNTs prefer a zigzag orien- tation during the growth [23–27]. The adsorbed behavior (for example, endohedral, substitutional, and exohedral doping) of BNNTs is important since it may create the acceptors or donors for the use in the nanoscale electronic device, such as nanomagnets, metallic connects, and spin- tronic devices, as well as for further studies of nanotube- based sensors, catalysts, and storage materials [28–46]. For instances, BNNTs were proposed as potential hydrogen storage media by Ma et al. [44] and Tang et al. [45]; either single boron or single nitrogen atom substituted in the C-doped BNNTs was found to induce spontaneous mag- netization [46]; the adsorption of toxic gaseous molecules, such as formaldehyde (HCOH), on BNNTs was studied by Wang et al. [34] and so on. Therefore the studies for the adsorbing behavior of BNNTs have the most important significance in the coming days. In this paper, the structural, electronic and magnetic properties of each 3d transition-mental (TM) atom ad- sorbed on the outer surface of the zigzag (8, 0) BNNT have been investigated using the projector-augmented- wave (PAW) potential approach to the density-functional