Journal of Magnetics 23(1), 18-26 (2018) https://doi.org/10.4283/JMAG.2018.23.1.018 © 2018 Journal of Magnetics Induced Magnetic Properties of BN Nanotubes by the Adsorption of First-row Adatoms: An ab initio Study Fayyaz Hussain 1 , Muhammad Imran 2 * , Nimra Fatima 1 , Anwar Manzoor Rana 1 * , R. M. Arif Khalil 1 , Arshad Javid 3 , and Muhammad Ismail 4 1 Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University Multan Pakistan, 60800 2 Department of Physics, Govt. College University Faisalabad, Pakistan 3 Department of Basic Sciences (Physics), University of Engineering & Technology, Taxila, Pakistan 4 State Key Laboratory of Optoelectronic Materials and Technologies, School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510275, China (Received 1 July 2017, Received in final form 18 February 2018, Accepted 22 February 2018) This work is performed to study the effect of adsorption of various first row adatoms (such as Be, C, F, Li and O) on (8, 0) zigzag boron nitride nanotubes (BNNTs) on their structural, electronic and magnetic properties. These calculations are based on density functional theory using pseudopotentials technique. For this purpose, five different sites namely axial, hexagonal, zigzag, on top of N and/or B (which are the most preferred avail- able sites for adatoms on (8, 0) BNNTs) were utilized. The energetically stable sites for each of the first-row ada- toms are found to be different because of their different electronic configurations caused by the charge transfer/ rearrangements between s-p or p-p orbitals. The binding energies of all adatoms on (8, 0) BNNTs have been cal- culated through structural optimization process after adsorbing these five adatoms at the above said sites on the BNNTs and are found to be in the energy range from -2.04 to 2.96 eV. It is further elaborated that F, Be and C adatoms on (8, 0) BNNTs show strong induced magnetization at specific localized sites depending upon the nature of adatom, whereas weak magnetization is noticed for Li and O adatoms on the BNNTs. Such local- ized induced magnetization could be associated with the hybridization of s-p or p-p orbitals of adatoms and B and/or N atoms. Keywords : pseudopotential, BN Nanotubes, magnetization, Binding energy, adatom 1. Introduction Recent years have witnessed great efforts being dedi- cated on two dimensional (2D) materials as inspired by the extensive interest and intriguing properties of graph- ene [1]. It is verified by many researchers and scientists that graphene sheet possesses covalently bonded honey- comb lattice which shows high stability and extraordinary properties [2], such as ambipolar effect, Klein tunneling, high electron mobility even at room temperature and anomalous quantum Hall effect [3]. Moreover, theoretical and experimental calculations on carbon nanotubes (CNTs) have shown excellent properties that make CNTs suitable for many proposed applications in different fields [3, 4]. The remarkable progress of graphene research has motivated scientists to explore other 2D materials such as phosphorene [5-7], MoS 2 [8] etc. Among these, boron nitride (BN) sheet has become very popular, because it shares the same honeycomb lattice structure as graphene. Using a chemical solution derived method single crystal- line hexagonal BN and BN monoatomic sheet have successfully been synthesized [9]. Boron nitride nanotubes are basically semiconducting with wide band gap [10] and their electronic properties are independent of the chirality, tube diameter and of whether a nanotube is single walled or multiwalled [11]. Doping of various metallic species is a conventional method which shows capability to significantly enhance many of the physical properties of the most materials [12]. Recently adsorption of 5-fluorouracil molecule (5FU) into Al- and Ga- doped BNNTs are noticed to be thermodynamically stable. ©The Korean Magnetics Society. All rights reserved. *Co-Corresponding author: Tel: +923445490402 e-mail: imraniub86@gmail.com Tel: +923457257132, Fax: +92-61-9210098 e-mail: anwarmanzoor@bzu.edu.pk ISSN (Print) 1226-1750 ISSN (Online) 2233-6656