Single-Walled boron nitride nanotubes interaction with nickel, titanium, palladium, and gold metal atoms- A first-principles study

Results in Materials - Tập 2 - Trang 100029 - 2019
K.W. Kayang1, E. Nyankson1, J.K. Efavi1, E.K.K. Abavare2, G. Garu3, B. Onwona-Agyeman1, A. Yaya1
1Department of Materials Science and Engineering, CBAS, University of Ghana, Ghana
2Department of Physics, KNUST, Kumasi, Ghana
3Department of Physics, CBAS, University of Ghana, Ghana

Tài liệu tham khảo

Blase, 1994, Stability and band gap constancy of boron nitride nanotubes, EPL (Europhysics Letters), 28, 335, 10.1209/0295-5075/28/5/007 Rubio, 1994, Theory of graphitic boron nitride nanotubes, Phys. Rev. B, 49, 5081, 10.1103/PhysRevB.49.5081 Lee, 2016, Boron nitride nanotubes: recent advances in their synthesis, functionalization, and applications, Molecules, 21, 922, 10.3390/molecules21070922 Chopra, 1995, Boron nitride nanotubes, Science, 269, 966, 10.1126/science.269.5226.966 Cohen, 2010, The physics of boron nitride nanotubes, Phys. Today, 63, 34, 10.1063/1.3518210 Iijima, 1991, Helical microtubules of graphitic carbon, Nature, 354, 56, 10.1038/354056a0 Bagheri, 2008, Density functional theory study of boron nitride nanotubes: calculations of the N-14 and B-11 nuclear quadrupole resonance parameters, J. Comput. Theor. Nanosci., 5, 614, 10.1166/jctn.2008.026 Harris, 2004 Lee, 2010, Patterned growth of boron nitride nanotubes by catalytic chemical vapor deposition, Chem. Mater., 22, 1782, 10.1021/cm903287u Tiano, 2014, Boron nitride nanotube: synthesis and applications Wu, 2006, Adsorption of transition-metal atoms on boron nitride nanotube: a density-functional study, J. Chem. Phys., 125 Vessally, 2016, DFT study on the structural and electronic properties of Pt-doped boron nitride nanotubes, Russ. J. Phys. Chem., 90, 1217, 10.1134/S0036024416060297 Silva, 2006, Electronic and structural properties of oxygen-doped BN nanotubes, IEEE Trans. Nanotechnol., 5, 517, 10.1109/TNANO.2006.880495 Sharma, 2012, Structural and electronic properties of sulphur-doped boron nitride nanotubes, Solid State Commun., 152, 802, 10.1016/j.ssc.2012.01.038 Mirzaei, 2010, A computational study of oxygen-termination of a (6, 0) boron nitride nanotube, Monatshefte für Chemie-Chemical Monthly, 141, 491, 10.1007/s00706-010-0287-3 Kayang, 2019, A comparative study of the interaction of nickel, titanium, palladium, and gold metals with single-walled carbon nanotubes: a DFT approach, Result. Phys., 12, 2100, 10.1016/j.rinp.2019.02.062 A/S, 2017 Giannozzi, 2009, Quantum espresso: a modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter, 21, 395502, 10.1088/0953-8984/21/39/395502 2018 Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188 Kokalj, 2003, Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, Comput. Mater. Sci., 28, 155, 10.1016/S0927-0256(03)00104-6 Hou, 2004, Ab initio calculations on the open end of single-walled BN nanotubes, Chem. Phys. Lett., 393, 179, 10.1016/j.cplett.2004.06.014 He, 2008, The electronic structure and ferromagnetism of TM (TM= V, Cr, and Mn)-doped BN (5, 5) nanotube: a first-principles study, Phys. B Condens. Matter, 403, 4213, 10.1016/j.physb.2008.09.023 Perdew, 2017, Understanding band gaps of solids in generalized Kohn–Sham theory, Proc. Natl. Acad. Sci., 114, 2801, 10.1073/pnas.1621352114