Publication de 6 numéros par an
ISSN Imprimer: 1543-1649
ISSN En ligne: 1940-4352
Indexed in
The Stability and Mechanical Properties of Boron Nanotubes Explored through Density Functional Calculations
RÉSUMÉ
Boron nanotubes are attractive because of their novel electronic properties due to the presence of multicenter bonds. Their thermal stability and mechanical properties are important issues in nanodevice applications and thus require intensive study. Using first-principles density functional calculations, we investigated the thermal stability and mechanical properties of armchair single-walled boron nanotubes with diameters ranging from 0.85 to 1.40 nm. We studied the geometry changes of boron nanotubes with temperature variations from 300 to 1200 K. By analyzing shape change, we found that boron nanotubes are stable only below 1000 K. We also extended our study to their mechanical response. Based on the calculated strain energy, we obtained Young's modulus and Poisson's ratio values in the ranges of 380.65-399.44 GPa and 0.184-0.195, respectively. Both the strain and strain energy increased as the temperature increased.
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Baughman, R. H., Zakhidow, A. A., and de Heer, W. A., Carbon nanotubes-The route toward applications. DOI: 10.1126/science.1060928
-
Boustani, I., Rubio, A., and Alonso, J., Ab initio study of B<sub>32</sub> clusters: Competition between, quasiplanar and tubular isomers spherical. DOI: 10.1016/S0009-2614(99)00767-8
-
Chacko, S., Kanhere, D. G., and Boustani, I., Ab initio density functional investigation of B<sub>24</sub> clusters: Rings, tubes, planes, and cages. DOI: 10.1103/PhysRevB.68.035414
-
Chopra, N. G. and Zettl, A., Measurement of the elastic modulus of a multi-wall boron nitride nanotube. DOI: 10.1016/S0038-1098(97)10125-9
-
Ciuparu, D., Klie, R. F., Zhu, Y., and Pfefferle, L., Synthesis of pure boron single-wall nanotubes. DOI: 10.1021/jp049301b
-
De Crescenzi, M., Castrucci, P., Scarselli, M., Diociaiuti, M., Chaudhari, P. S., Balasubramanian, C., Bhave, T. M., and Bhoraskar, S. V., Experimental imaging of silicon nanotubes. DOI: 10.1063/1.1943497
-
Hernandez, E., Goze, C., Bernier, P., and Rubio, A., Elastic properties of single-wall nanotubes. DOI: 10.1007/s003390050890
-
Iijima, S., Helical microtubules of graphitic carbon. DOI: doi:10.1038/354056a0
-
Kiran, B., Bulusu, S., Zhai, H. J., Yoo, S., Zeng, X. C., and Wang, L. S., Planar-to-tubular structural transition in boron clusters: B<sub>20</sub> as the embryo of single-walled boron nanotubes. DOI: 10.1073/pnas.0408132102
-
Li, Y., Wang, J., Deng, Z., Wu, Y., Sun, X., Yu, D., and Yang, P., Bismuth nanotubes: A rational low-temperature synthetic route. DOI: 10.1021/ja016435j
-
Lu, J. P., Elastic properties of carbon nanotubes and nano- pores.
-
Miyamoto, Y., Rubio, A., Louie, S. G., and Cohen, M. L., Electronic properties of tubule forms of hexagonal BC<sub>3</sub>. DOI: 10.1103/PhysRevB.50.18360
-
Miyamoto, Y., Cohen, M. L., and Louie, S. G., Theoretical investigation of graphitic carbon nitride and possible tubule forms. DOI: 10.1016/S0038-1098(97)00025-2
-
Ordejon, P., Artacho, E., and Soler, J. M., Self-consistent order-N density-functional calculations for very large systems. DOI: 10.1103/PhysRevB.53.R10441
-
Quandt, A. and Boustani, I., Boron nanotubes. DOI: 10.1002/cphc.200500205
-
Rubio, A., Corkill, J. L., and Cohen, M. L., Theory of graphitic boron nitride nanotubes. DOI: 10.1103/PhysRevB.49.5081
-
Sanchez-Portal, D., Ordejon, P., Artacho, E., and Soler, J. M., Density-functional method for very large systems with LCAO basis sets. DOI: 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V
-
Seifert, G., Kohler, Th., Urbassek, H. M., Hern and ez, E., and Frauenheim. DOI: 10.1103/PhysRevB.63.193409
-
Singh, A. K., Sadrzadeh, A., and Yakobson, B. I., Probing properties of boron α-tubes by ab initio calculations. DOI: 10.1021/nl073295o
-
Soler, J. M., Artacho, E., Gale, J. D., Garcia, A., Junquera, J., Ordejon, P., and Sanchez-Portal, D., The SIESTA method for ab initio order-N materials simulation. DOI: 10.1088/0953-8984/14/11/302
-
Szwacki, N. G., Sadrzadeh, A., and Yakobson, B. I., B80 Fullerene: An ab initio prediction of geometry,stability, and electronic structure. DOI: 10.1103/PhysRevLett.98.166804
-
Tibbetts, G. G., Why are carbon filaments tubular?. DOI: 10.1016/0022-0248(84)90163-5
-
Wong, E. W., Sheehan, P. E., and Lieber, C. M., Nanobeam mechanics, strength, and toughness of nanorods and nanotubes: Elasticity. DOI: 10.1126/science.277.5334.1971
-
Yakobson, B. I., Brabec, C. J., and Bernholc, J., Nanomechanics of carbon tubes: Instabilities beyond linear response. DOI: 10.1103/PhysRevLett.76.2511
-
Yang, X. B., Ding, Y., and Ni, J., Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties. DOI: 10.1103/PhysRevB.77.041402
-
Zhai, H. J., Kiran, B., Li, J., and Wang, L. S., Hydrocarbon analogues of boron clusters- Planarity, aromaticity and antiaromaticity. DOI: 10.1038/nmat1012
-
Pan Li-Jun, Jia Yu, Sun Qiang, Hu Xing, Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study, Chinese Physics Letters, 28, 8, 2011. Crossref
-
LI DENGFENG, WANG ZHIGUO, TENSILE BEHAVIOR OF AMORPHOUS LAYER COATED SILICON CARBIDE NANOWIRES: AN ATOMIC SIMULATION, Modern Physics Letters B, 25, 05, 2011. Crossref