کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409270 | 1501794 | 2012 | 5 صفحه PDF | دانلود رایگان |
In this paper, we have studied the boron adsorption induced magnetism in zigzag boron nitride nanotubes (BNNTs) and BN hexagonal sheets (h-BN sheet) as well as the magnetic interaction between the B-induced magnetic moment by using the first principle spin-polarized density functional calculations. It is found that the adsorption of a single B adatom on the external surface of BNNTs and h-BN sheet can induce spontaneous magnetization in the B-BNNTs system with a local magnetic moment of 1.0μB per B adatom regardless of the tube diameter and the bonding between the B atom and the BNNTs/BN sheets. An analysis of orbital hybridization indicates that two valence electrons participate in the bonding and the remaining one electron of the B adatom are confined at the adsorption site and contribute to the magnetism accordingly. The magnetic interactions between the B-induced magnetic moments on BNNTs have been explored. The magnetic B-BNNTs may be experimentally accessible when the coverage of Bad adatoms adsorbed on the external surface of BNNTs is low.
► The adsorption of a single B adatom on zigzag BNNTs and h-BN sheets leads to a net magnetic moment of 1.0μB.
► This unusual magnetic property is independent of the tube size and the bonding of the adatom to the adjacent host atoms.
► Orbital hybridization is adopted to elucidate in detail the origin of induced magnetism in B-adsorbed BNNTs and h-BN sheet.
Journal: Journal of Molecular Structure - Volume 1020, 8 August 2012, Pages 183–187