Abstract
Using the smallest non-classical fullerene, we investigate the impact of endohedral fullerene molecules on the quantum transport through molecular junctions, and then compared this with the pure C20-based molecular junction. By employing the density functional theory combined with the non-equilibrium Green’s function, we contemplated different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density and their charge transfer. A knowledge of these physical parameters is necessary in order to calculate current and conductance computed using Landauer-Büttiker formalism. The molecule-electrode coupling influenced by endohedral molecules affects junction devices in a unique manner. We observe that the highest quantum transport is possible in an Au–N@C20–Au and Au–O@C20–Au junction device, and is even higher than that of the intrinsic C20 fullerene junction. Another notable observation is that the F@C20 molecule exhibits the least conducting nature, being even lower than that of the endohedral molecule formed by inserting the noble element, neon.
Similar content being viewed by others
References
Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE (1985) Nature 318:162
Schmalz TG, Seitz WA, Klein DJ, Hite GE (1988) J Am Chem Soc 110:1113
Hebard AF, Rosseinsky MJ, Haddon RC (1991) Nature 350:600
Kroto HW (1997) Rev Mod Phys 69:703
Prinzbach H, Weiler A, Landenberger P, Wahl F, Wörth J, Scott LT, Gelmont M, Olevano D, Issendorff B v (2000) Nature 407(60)
Kroto HW (1987) Nature 329:529
Lin F, Sorensen ES, Kallin C, Berlinsky AJ (2007) Phys Rev B 76:033414
Song H, Reed MA, Lee T (2011) Adv Mater 23:1583
Datta S (1995) Electronic transport in mesoscopic systems. Cambridge University Press, Cambridge
Durkan C (2007) Current at the nanoscale. Imperial College Press, London
Kaur M, Sawhney RS, Engles D (2016) Mater Today: Proceedings 3:1304
Kaur M, Sawhney RS, Engles D (2015) Quantum Matter 4:182
Kaur M, Sawhney RS, Engles D (2013) J Multiscale Model 5:1350010. https://doi.org/10.1142/S1756973713500108
Kaur M, Sawhney RS (2016) Mater Today: Proceedings 3:2422
Cerón MR, Li F, Echegoyen LA (2014) J Phys Org Chem 7:258
Bethune DS, Johnson RD, Salem JR, DE Vries MS, Yannoni CS (1993) Nature 366:123
http://www.sciencealert.com/scientists-create-world-s-most-expensive-material-valued-at-145-million-per-gram. Retrieved 20–02-2017
An Y, Yang C, Wang M, Ma X, Wang D (2010) Curr Appl Phys 10:260
An Y, Yang C, Wang M, Ma X, Wang D (2010) Chin Phys B 19
Wu J, Sun Z, Li X, Ma B, Tian M, Li S (2011) Internat J Quant Chem 111:3786
An Y, Yang C, Wang M, Ma X, Wang D (2011) J Clust Sci 22:31
Kumar R, Rani A (2011) Physica B 406:1173
Baei MT, Soltani A, Torabi P, Hosseini F (2014) Monat Chem 145:1401
Kaur M, Sawhney RS, Engles D (2016) J Mater Res 31:2025
Kaur M, Sawhney RS, Engles D (2016) Mol Phys 114:3255
Kaur M, Sawhney RS (2012) J Multiscale Model 4 (3) 1250011
Roland C, Larade B, Taylor J, Guo H (2010) Phys Rev B: Condens Matter Mater Phys 65:041401(R)
Kaur M, Sawhney RS, Engles D (2013) International conference on advanced nanomaterials and emerging engineering technologies, (ICANMEET). IEEE, Chennai 2013:426–430
Stokbro K (2008) J Phys Condens Matter 20:064216
Atomistix Tool Kit Manual Version 13.8.0 (Copyright QuantumWise 2008–2016)
Strange M, Kristensen S, Thygesen KS, Jacobsen KW (2008) J Chem Phys 128:114714
Troullier N, Martins JL (1991) Phys Rev B 43:1993
Kaur M, Sawhney RS, Engles D (2017) J Mater Res 32:414
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Kaur, M., Sawhney, R.S. & Engles, D. Ab initio scrutiny of endohedral C20 fullerenes implanted in between gold electrodes. J Mol Model 24, 81 (2018). https://doi.org/10.1007/s00894-018-3594-y
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00894-018-3594-y