Abstract
We have applied DFT calculations to investigate the effect of the adjacent pentagons (APs) on the geometries, stabilities, and electronic structures of the non-IPR isomers of Si60 and Si70 fullerenes containing three adjacent pentagon pairs, Si60(D3) and Si70(C2v), and the SW defective Si60 and Si70 fullerenes with four AP pairs. These non-IPR isomers of Si60 and Si70 cages are more stable than their IPR ones. Natural bond orbital analyses and electrostatic potential surfaces indicate the charge densities are more localized at the pentagon-pentagon edges of the non-IPR fullerenes, which increase by going to the charged ones. Based on our results, the SW rearrangement process in the Si60 and Si70 silicon fullerenes is exothermic. A silylene-like transition state along a stepwise reaction path is characterized at the B3LYP/6-311 + G* level of theory. The barrier for the SW rearrangement of Si60 fullerene is obtained to be 5.36 eV which is smaller than that reported for SW rearrangement of C60 fullerene.
Similar content being viewed by others
References
Kroto HW, Heath JR, O’ Brien SC, Curl RF, Smalley RE (1985) Nature 318:162–162
Krätschmer W, Lamb LD, Fostiropoulos K, Huffman DR (1990) Nature 347:354–358
Teo BK, Sun XH (2007) Chem Rev 107:1454–1532
Zdetsis AD (2010) Silicon fullerenes. In: Sattler KD (ed) Handbook of nanophysics. Taylor and Francis, New York
Nagase S, Kobayashi K (1991) Chem Phys Lett 187:291–294
Piqueras MC, Crespo R, Orti E, Tomas F (1993) Chem Phys Lett 213:509–513
Crespo R, Piqueras MC, Tomas F (1996) Synth Met 77:13–15
Leszczynski J, Yanov I (1999) J Phys Chem 103:396–401
Khan FS, Broughton JQ (1991) Phys Rev B 43:11754–11761
Song J, Ulloa SE, Drabold DA (1996) Phys Rev B 53:8042–8051
Li BX, Cao PL (2001) J Phys: Condens Matter 13:10865–10872
Chen ZF, Jiao HJ, Seifert G, Horn AHC, Yu DK, Clark T, Thiel W, Schleyer PVR (2003) J Comput Chem 24:948–953
Sun Q, Wang Q, Jena P, Rao BK, Kawazoe Y (2003) Phys Rev Lett 90:135503–1–135503-4
Zhang D, Guo G, Liu C (2006) J Phys Chem B 110:14619–14622
Jia J, Lai Y-N, Wu H-S, Jiao H (2009) J Phys Chem C 113:6887–6890
Boon KT, Huang S-P, Zhang RQ, Li W-K (2009) Coord Chem Rev 253:2935–2958
Zhao J, Ma L, Wen B (2007) J Phys: Condens Matter 19:226208
Li B-x, P-l Cao, Que D-L (2000) Phys Rev B 61:1685
Wang L, Li D, Yang D (2006) Mol Simul 32:663
Chen ZF, Jiao HJ, Seifert G, Horn AHC, Yu DK, Clark T, Thiel W, Schleyer PVR (2003) J Comput Chem 24:948–953
Beck SM (1987) J Chem Phys 87:4233
Kumar V, Kawazoe Y (2001) Phys Rev Lett 87:045503
Zdetsis AD (2007) Phys Rev B 75:085409
Zdetsis AD (2007) Phys Rev B 76:075402
Kumar V, Kawazoe Y (2003) Phys Rev Lett 90:055502
Zdetsis AD (2007) Phys Rev B 75:085409
Zdetsis AD (2009) Phys Rev B 80:195417
Zdetsis AD (2011) J Phys Chem C 115:14507
Saunders M (1991) Science 253:330
Karttunen AJ, Linnolahti M, Pakkanen TA (2007) J Phys Chem C 111:2545
Linnolahti M, Karttunen AJ, Pakkanen TA (2006) Chem Phys Chem 7:1661
Zdetsis AD (2009) Phys Rev B 79:195437
Karttunen AJ, Linnolahti M, Pakkanen TA (2007) J Phys Chem C 111:2545–2547
Stone AJ, Wales DJ (1986) Chem Phys Lett 128:501–503
Nimlos MR, Filley J, McKinnon JT (2005) J Phys Chem A 109:9896–9903
Zhao Y, Lin Y, Yakobson BI (2003) Phys Rev B 68:233403
Samsonidze GG, Samsonidze GG, Yakobson BI (2002) Phys Rev Lett 88:065501
Tersoff J (1988) Phys Rev B 37:6991–7000
Brenner DW (1990) Phys Rev B 42:9458–9471
Ghafouri R, Anafcheh M (2013) Superlattices and Microstruct 55:33–44
Ghafouri R, Anafcheh M, Zahedi M (2014) Physica E 58:94–100
Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899–926
Becke AD (1993) J Chem Phys 98:5648–5652
Hariharan PC, Pople JA (1974) Mol Phys 27:209–214
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Cioslowski J, Ortiz J V, Baboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Gonzalez C, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gonzalez C, Head-Gordon M, Replogle E S, Pople J A (1998) Gaussian 98. Gaussian Inc., Pittsburgh
Zhang Y, Wu A, Xu X, Yan Y (2007) J Phys Chem A 111:9431–9437
Barman S, Sen P, Das GP (2008) J Phys Chem C 112:19963–19968
Anafcheh M, Ghafouri R (2014) J Clust Sci 25:505–515
Zhang D, Ma C, Liu C (2007) J Phys Chem C 111:17099–17103
Neretin IS, Lyssenko KA, Antipin MY, Slovokhotov YL, Boltalina OV, Troshin PA, Lukonin AY, Sidorov LN, Taylor R (2000) Angew Chem Int Ed 39:3273–3276
Murray JS, Seminario JM, Concha MC, Politzer P (1992) Int J Quantum Chem 44:113–122
Popov AA, Dunsch L (2007) J Am Chem Soc 129:11835–11849
Bettinger HF, Yakobson BI, Scuseria GE (2003) J Am Chem Soc 125:5572–5580
Reetz MT (1972) Angew Chem 84:161–162
Murry RL, Strout DL, Scuseria GE (1994) Int J Mass Spectrom Ion Processes 138:113–131
Qi X-L, Hughes T L, Zhang S-C (2008) Phys Rev B 78:195424
Author information
Authors and Affiliations
Corresponding author
Electronic supplementary material
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Anafcheh, M., Naderi, F., Khodadadi, Z. et al. Exploring Adjacent Pentagons in Non-IPR and SW Defective Si60 and Si70 Silicon Fullerenes: a Computational Study. Silicon 11, 323–329 (2019). https://doi.org/10.1007/s12633-018-9994-x
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12633-018-9994-x