Physics – Condensed Matter – Materials Science
Scientific paper
2005-12-19
Physics
Condensed Matter
Materials Science
5 pages,5 figures
Scientific paper
First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits surprising selectivity. The adsorption energy and adsorption site are dependent upon the chemical activity of adsorbate with respect to the B and N atoms in the host tube. In detail, the F atom prefers to be adsorbed on the top of the B atom, the C atom is energetically favorable to stay on the bridge site which is perpendicular to the tube-axis, and the Li atom hardly adheres to the tube (an endothermal reaction). The adsorption behavior of these three types of elements on BNNTs is elucidated based on the frontier molecular orbital theory. In addition, the mechanism of modification of electronic structures of BNNTs by adsorption is probed, and a feasible approach is proposed to tailor the electronic properties of BNNTs.
Duan Wenhui
Li Jia
Liu Haitao
Zhou Gang
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