Li, JiaZhou, GangChen, YingGu, Bing-LinDuan, Wenhui2015-12-100002-7863http://hdl.handle.net/1885/53160Spin-polarized density functional calculations reveal that magnetism can be induced by carbon adatoms on boron nitride nanotubes(BNNTs)and BN hexagonal sheets. As a result of the localization of impurity states, these hybrid sp-electron systems are spin-polarized, with a local magnetic moment of 2.0 μB per C adatom regardless of the tube diameter and the bonding between the C atom and the BNNTs/BN sheets. An analysis of orbital hybridization indicates that two valence electrons participate in the bonding and the remaining two electrons of the C adatom are confined at the adsorption site and contribute to the magnetism accordingly. The effective interaction distance between the C-induced magnetic moments is evaluated. In terms of the diffusion barrier and the adsorption energy of C adatoms on the BN nanotubes/ sheets, a fabrication method for BN-C-based functional nanodevices is proposed, and a series of virtual building blocks for functional devices are illustrated.Keywords: Adsorption energies; Adsorption site; Boron nitride nanotubes; C atoms; Carbon ad-atoms; Density-functional calculations; Effective interactions; Electron systems; Fabrication method; Functional devices; Hexagonal sheets; Impurity state; Local magnetic mo200910.1021/ja805632p2016-02-24