An ab initio study of the interaction of a single Li atom with single-walled SiGe (6,6) nanotubes and consequences of Jahn–Teller effect
Source abstract
Abstract
A systematic study of a Li atom and four types of SiGe (6,6) nanotubes (NTs) of length ~20 A has been performed to explore SiGeNTs’ viability as anode material in Li-ion batteries. For all structures, full geometry and spin optimizations were performed without any symmetry constraints. We used the hybrid functional B3LYP and an all electron 6-311G**//3-21G* basis set implemented in GAUSSIAN 09 suite of software. All possible internal and external adsorption sites were considered, and it was found that some tubes deformed as a result of the Jahn–Teller effect. Out of all four types, type III NTs were found to retain the tubular shape for most cases of adsorption. Our calculations predict that SiGeNTs attract Li atom on top of Si, on top of Ge, and on top of hollow sites with adsorption energies ranging from 0.888 to 1.657 eV. Most probable sites for external and internal adsorptions were quasi on top of Ge site and quasi hollow site, respectively. After adsorption of the Li atom, Jahn–Teller active orbitals of the systems vanished from the frontier orbital region, indicating that more Li atoms can be adsorbed while keeping the desired tubular shape. In general, the difference between the highest occupied molecular orbital (HOMO) energy level and the lowest unoccupied molecular orbital (LUMO) energy level decreased with respect to the bare SiGeNT values. The decreased HOMO–LUMO gaps vary between 0.685 and 0.930 eV. Charge population analysis indicated that charge generally accumulated around the nearest neighbor atoms to the Li atom. We conclude that with the careful placement of Li atoms, SiGeNTs can be very successful as anode material in Li-ion battery technology.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Graphene research and applications · Semiconductor materials and interfaces
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (68)
Show source-provided references
1. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 110:6158–6170. doi: 10.1063/1.47852210.1063/1.478522 ↗
2. Adhikari K, Ray AK (2011a) On the existence and stability of double-walled armchair silicon carbide nanotubes. Solid State Commun 151:430–435. doi: 10.1016/j.ssc.2011.01.00410.1016/j.ssc.2011.01.004 ↗
3. Adhikari K, Ray AK (2011b) Carbon- and silicon-capped silicon carbide nanotubes: an ab initio study. Phys Lett A 375:1817–1823. doi: 10.1016/j.physleta.2011.03.01610.1016/j.physleta.2011.03.016 ↗
4. Adhikari K, Ray AK (2011c) Cluster modeling of three types of double-walled armchair silicon carbide nanotubes. Eur Phys J D 64:353–363. doi: 10.1140/epjd/e2011-20280-310.1140/epjd/e2011-20280-3 ↗
5. Alam KM, Ray AK (2007) A hybrid density functional study of zigzag SiC nanotubes. Nanotechnology 18:495706–1–495706–10. doi: 10.1088/0957-4484/18/49/495706
6. Alam KM, Ray AK (2008) Hybrid density functional study of armchair SiC nanotubes. Phys Rev B 77:035436–1–035436–10. doi: 10.1103/PhysRevB.77.035436
7. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648–5652. doi: 10.1063/1.46491310.1063/1.464913 ↗
8. Chen H, Ray AK (2013a) Existence and stability of co-axial and meshed double-walled armchair silicon nanotubes. Phys E 47:237–245. doi: 10.1016/j/physe/2012.10.01410.1016/j.physe.2012.10.014 ↗
9. Chen H, Ray AK (2013b) Molecular hydrogen and oxygen interactions with armchair Si nanotubes. Eur Phys J B. 86:293. doi: 10.1140/epjb/e2013-31085-510.1140/epjb/e2013-31085-5 ↗
10. Chen Q, Zhou W, Du GH, Peng L-M (2002) Trititanate nanotubes made via a single alkali treatment. Adv Mater 14:1208–1211. doi: 10.1002/1521-4095(20020903)14:17<1208::AID-ADMA1208>3.0.CO;2-010.1002/1521-4095(20020903)14:17<1208::AID-ADMA1208>3.0.CO;2-0 ↗
11. Chen X, Lee C-S, Meng X, Zhang W (2011) Diameter- and shape-controlled ZnS/Si nanocables and Si nanotubes for SERS and photocatalytic applications. J Nanomater 2011:830157–1–830157–8. doi: 10.1155/2011/830157
12. Chen H, Adhikari K, Ray AK (2012) An ab initio study of atomic hydrogen and oxygen adsorptions on armchair silicon nanotubes. J Comput Theor Nanosci 9:495–504. doi: 10.1166/jctn.2012.205110.1166/jctn.2012.2051 ↗
13. Chopra NG, Luyken RJ, Cherrey K, Crespi VH, Cohen ML, Louie SG, Zettl A (1995) Boron nitride nanotubes. Science 269:966–967. doi: 10.1126/science.269.5226.96610.1126/science.269.5226.966 ↗
14. Cote M, Cohen ML, Chadi DJ (1998) Theoretical study of the structural and electronic properties of GaSe nanotubes. Phys Rev B 58:R4277–R4280. doi: 10.1103/PhysRevB.58.R427710.1103/PhysRevB.58.R4277 ↗
15. Dresselhaus MS, Dresselhaus G, Saito R (1992) Carbon fibers based on C60 and their symmetry. Phys Rev B 45:6234–6242. doi: 10.1103/PhysRevB.45.623410.1103/PhysRevB.45.6234 ↗
16. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision A.02. Gaussian, Inc., Wallingford, CT, USA
17. Gao B, Kleinhammes A, Tang XP, Bower C, Fleming L, Wu Y, Zhou O (1999) Electrochemical intercalation of single-walled carbon nanotubes with lithium. Chem Phys Lett 307:153–157. doi: 10.1016/S0009-2614(99)00486-810.1016/S0009-2614(99)00486-8 ↗
18. Gao C, Zhang Q, Lu Z, Yin Y (2011) Templated synthesis of metal nanorods in silica nanotubes. J Am Chem Soc 133:19706–19709. doi: 10.1021/ja209647d10.1021/ja209647d ↗
19. Glendening ED, Reed AE, Carpenter JE, Weinhold F (2009) NBO Version 3.1. Gaussian Inc, Pittsburgh, PA, USA
20. Guzmán-Verri GG, Voon LCLY (2011) Band structure of hydrogenated Si nanosheets and nanotubes. J Phys Condens Matter 23:145502–1–145502–5. doi: 10.1088/0953-8984/23/14/145502
21. Hacohen YR, Grunbaum E, Tenne R, Sloan J, Hutchison JL (1998) Cage structures and nanotubes of NiCl2. Nature 395:336–337. doi: 10.1038/2638010.1038/26380 ↗
22. Hacohen YR, Popovitz-Biro R, Grunbaum E, Prior Y, Tenne R (2002) Vapor–liquid–solid (VLS) growth of NiCl2 nanotubes via reactive gas laser ablation. Adv Mater 14:1075–1078. doi:10.1002/1521-4095(20020805)14:15<1075::AID-ADMA1075>3.0.CO;2-H10.1002/1521-4095(20020805)14:15<1075::AID-ADMA1075>3.0.CO;2-H ↗
23. Hehre WJ, Radom L, Schleyer PVR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
24. Heyd J, Scuseria GE (2004) Efficient hybrid density functional calculations in solids: assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional. J Chem Phys 121:1187–1192. doi: 10.1063/1.176007410.1063/1.1760074 ↗
25. Hu J, Ouyang M, Yang P, Lieber CM (1999) Controlled growth and electrical properties of heterojunctions of carbon nanotubes and silicon nanowires. Nature 399:48–51. doi: 10.1038/1994110.1038/19941 ↗
26. Huda MN, Ray AK (2008) Evolution of SiC nanocluster from carbon fullerene: a density functional theoretic study. Chem Phys Lett 457:124–129. doi: 10.1016/j.cplett.2008.03.05710.1016/j.cplett.2008.03.057 ↗
27. Huda MN, Kleinman L, Ray AK (2007) Silicon-carbide nanostructures to nanotubes. J Comput Theor Nanosci 4:739–744. doi: 10.1166/jctn.2007.00310.1166/jctn.2007.2360 ↗
28. Iijima S (1991) Helical microtubules of graphitic carbon. Nature 354:56–58. doi: 10.1038/354056a010.1038/354056a0 ↗
29. Ishai MB, Patolsky F (2009) Shape- and dimension-controlled single-crystalline silicon and SiGe nanotubes: toward nanofluidic FET devices. J Am Chem Soc 131:3679–3689. doi: 10.1021/ja808483t10.1021/ja808483t ↗
30. Jahn H, Teller E (1937) Stability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy. Proc R Soc Lond Ser A 161:220–235. doi: 10.1098/rspa.1937.014210.1098/rspa.1937.0142 ↗
31. Jung JH, Park M, Shinkai S (2010) Fabrication of silica nanotubes by using self-assembled gels and their applications in environmental and biological fields. Chem Soc Rev 39:4286–4302. doi: 10.1039/C002959A10.1039/c002959a ↗
32. Kang JW, Seo JJ, Hwang HJ (2002) Structures of ultrathin copper nanotubes. J Phys 14:8997–9005. doi: 10.1088/0953-8984/14/39/309
33. Keller N, Pham-Huu C, Ehret G, Keller V, Ledoux MJ (2003) Synthesis and characterisation of medium surface area silicon carbide nanotubes. Carbon 41:2131–2139. doi: 10.1016/S0008-6223(03)00239-210.1016/S0008-6223(03)00239-2 ↗
34. Koga N, Morakuma K (1992) Ab initio MO study of the C60 anion radical: the Jahn–Teller distortion and electronic structure. Chem Phys Lett 196:191–196. doi: 10.1016/0009-2614(92)85952-710.1016/0009-2614(92)85952-7 ↗
35. Lahiri I, Oh S-W, Hwang JY, Cho S, Sun Y-K, Banerjee R, Choi W (2010) High capacity and excellent stability of lithium ion battery anode using interface-controlled binder-free multiwall carbon nanotubes grown on copper. ACS Nano 4:3440–3446. doi: 10.1021/nn100400r10.1021/nn100400r ↗
36. Lee C, Yang W, Parr RG (1988) Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789. doi: 10.1103/PhysRevB.37.78510.1103/PhysRevB.37.785 ↗
37. Li N, Martin CR, Scrosati B (2001) Nanomaterial-based Li-ion battery electrodes. J Power Sources 97–98:240–243. doi: 10.1016/S0378-7753(01)00760-110.1016/S0378-7753(01)00760-1 ↗
38. Liu X, Cheng D, Cao D (2009) The structure, energetics and thermal evolution of SiGe nanotubes. Nanotechnology 20:315705–1–315705–7. doi: 10.1088/0957-4484/20/31/315705
39. Loiseau A, Willaime F, Demoncy N, Hug G, Pascard H (1996) Boron nitride nanotubes with reduced numbers of layers synthesized by arc discharge. Phys Rev Lett 76:4737–4740. doi: 10.1103/PhysRevLett.76.473710.1103/PhysRevLett.76.4737 ↗
40. Mavrandonakis A, Froudakis GE, Schnell M, Mühlhäuser M (2003) From pure carbon to silicon–carbon nanotubes: an ab-initio study. Nano Lett 3:1481–1484. doi: 10.1021/nl034325010.1021/nl0343250 ↗
41. Menon M, Richter E (1999) Are quasi-one dimensional structures of Si stable? Phys Rev Lett 83:792–795. doi: 10.1103/PhysRevLett.83.79210.1103/PhysRevLett.83.792 ↗
42. Muscat J, Wander A, Harrison N (2001) On the prediction of band gaps from hybrid functional theory. Chem Phys Lett 342:397–401. doi: 10.1016/S0009-2614(01)00616-910.1016/S0009-2614(01)00616-9 ↗
43. Ortiz YP, Seligman TH (2010) Spontaneous symmetry breaking by double lithium adsorption in polyacenes. AIP Conf Proc 1323:257–264. doi: 10.1063/1.353785410.1063/1.3537854 ↗
44. Perdew JP, Parr RG, Levy M, Balduz JL (1982) Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys Rev Lett 49:1691–1694. doi: 10.1103/PhysRevLett.49.169110.1103/PhysRevLett.49.1691 ↗
45. Pradhan P, Ray AK (2006) A hybrid density functional study of armchair Si and Ge nanotubes. J Comput Theor Nanosci 3:128–133. doi: 10.1166/jctn.2006.011
46. Rathi SJ, Ray AK (2008a) A hybrid density functional study of zigzag and chiral Si nanotubes. J Comput Theor Nanosci 5:464–475. doi: 10.1166/jctn.2008.00410.1166/jctn.2008.2487 ↗
47. Rathi SJ, Ray AK (2008b) On the electronic and geometric structures of armchair GeC nanotubes: a hybrid density functional study. Nanotechnology 19:335706–1–335706–11. doi: 10.1088/0957-4484/19/33/33570610.1088/0957-4484/19/33/335706 ↗
48. Rathi SJ, Ray AK (2008c) On the existence and stability of single walled SiGe nanotubes. Chem Phys Lett 466:79–83. doi: 10.1016/j.cplett.2008.10.03110.1016/j.cplett.2008.10.031 ↗
49. Schmidt OG, Eberl K (2001) Nanotechnology: thin solid films roll up into nanotubes. Nature 410:168. doi: 10.1038/3506552510.1038/35065525 ↗
50. Seifert G, Hernandez E (2000) Theoretical prediction of phosphorus nanotubes. Chem Phys Lett 318:355–360. doi: 10.1016/S0009-2614(99)00045-210.1016/S0009-2614(99)00045-2 ↗
51. Song T, Xia J, Lee J-H, Lee DH, Kwon M-S, Choi J-M, Wu J, Doo SK, Chang H, Park WI, Zang DS, Kim H, Huang Y, Hwang K-C, Rogers JA, Paik U (2010) Arrays of sealed silicon nanotubes as anodes for lithium ion batteries. Nano Lett 10:1710–1716. doi: 10.1021/nl100086e10.1021/nl100086e ↗
52. Song T, Cheng H, Choi H, Lee J-H, Han H, Lee DH, Yoo DS, Kwon M-S, Choi J-M, Doo SG, Chang H, Xiao J, Huang H, Park WI, Chung Y-C, Kim H, Rogers JA, Paik U (2012) Si/Ge double-layered nanotube array as a lithium ion battery anode. ACS Nano 6:303–309. doi: 10.1021/nn203572n10.1021/nn203572n ↗
53. Su C, Liu H-T, Li J-M (2002) Bismuth nanotubes: potential semiconducting nanomaterials. Nanotechnology 13:746–749. doi: 10.1088/0957-4484/13/6/31010.1088/0957-4484/13/6/310 ↗
54. Suenaga K, Colliex C, Demoncy N, Loiseau A, Pascard H, Willaime F (1997) Synthesis of nanoparticles and nanotubes with well-separated layers of boron nitride and carbon. Science 278:653–655. doi: 10.1126/science.278.5338.65310.1126/science.278.5338.653 ↗
55. Sun XH, Li CP, Wong WK, Wong NB, Lee CS, Lee ST, Teo BT (2002) Formation of silicon carbide nanotubes and nanowires via reaction of silicon (from disproportionation of silicon monoxide) with carbon nanotubes. J Am Chem Soc 124:14464–14471. doi: 10.1021/ja027399710.1021/ja0273997 ↗
56. Szakács P, Kocsis D, Surján PR (2010) Jahn–Teller distortion of ionized and excited carbon nanotubes. J Chem Phys 132:034309–1–034309–4. doi: 10.1063/1.329260410.1063/1.3292604 ↗
57. Tanaka K, Okada M, Okahara K, Yamabe T (1992) Structure and electronic state of C 60 − . Chem Phys Lett 193:101–103. doi: 10.1016/0009-2614(92)85690-C10.1016/0009-2614(92)85690-C ↗
58. Terrones M, Benito AM, Manteca-Diego C, Hsu WK, Osman OI, Hare JP, Reid DG, Terrones H, Cheetham AK, Prassides K, Kroto HW, Walton DRM (1996a) Pyrolytically grown B x C y N z nanomaterials: nanofibres and nanotubes. Chem Phys Lett 257:576–582. doi: 10.1016/0009-2614(96)00594-510.1016/0009-2614(96)00594-5 ↗
59. Terrones M, Hsu WK, Terrones H, Zhang JP, Ramos S, Hare JP, Castillo R, Prassides K, Cheetham AK, Kroto HW, Walton DRM (1996b) Metal particle catalysed production of nanoscale BN structures. Chem Phys 259:568–573. doi: 10.1016/0009-2614(96)00773-7
60. Wanaguru P, Ray AK (2013) Unusual bonding characteristics in a new type of single walled armchair SiGe nanotubes. J Comput Theor Nanosci 10:859–866. doi: 10.1166/jctn.2013.278210.1166/jctn.2013.2782 ↗
61. Wang W, Kumta PN (2010) Nanostructured hybrid silicon/carbon nanotube heterostructures: reversible high-capacity lithium-Ion anodes. ACS Nano 4:2233–2241. doi: 10.1021/nn901632g10.1021/nn901632g ↗
62. Wang X, Liew KM (2011) Hydrogen storage in silicon carbide nanotubes by lithium doping. J Phys Chem 115:3491–3496. doi: 10.1021/jp106509g10.1021/jp1091575 ↗
63. Wang N, Tang YH, Zhang YF, Lee CS, Lee ST (1998) Nucleation and growth of Si nanowires from silicon oxide. Phys Rev B 58:R16024–R16026. doi: 10.1103/PhysRevB.58.R1602410.1103/PhysRevB.58.R16024 ↗
64. Yang GZ, Cui H, Wang CX (2011) Zn-induced density-controlled growth of β-SiC nanotubes with tunable field emission and hydrophobic properties. NANO 6:441–453. doi: 10.1142/S179329201100276710.1142/S1793292011002767 ↗
65. Zhang RQ, Lee ST, Law C-K, Li WK, Teo BK (2002) Silicon nanotubes: why not? Chem Phys Lett 364:251–258. doi: 10.1016/S0009-2614(02)01334-910.1016/S0009-2614(02)01334-9 ↗
66. Zhao J, Buldum A, Han J, Lu JP (2000) First-principles study of Li-intercalated carbon nanotube ropes. Phys Rev Lett 85:1706–1709. doi: 10.1103/PhysRevLett.85.170610.1103/PhysRevLett.85.1706 ↗
67. Zhao M, Xia Y, Li F, Zhang RQ, Lee S-T (2005) Strain energy and electronic structures of silicon carbide nanotubes: density functional calculations. Phys Rev B 71:085312–1–085312–6. doi: 10.1103/PhysRevB.71.085312
68. Zhivotovskii DB, Molev G, Kravchenko V, Botoshansky M, Schmidt A, Apeloig Y (2006) Novel aggregation motif of gem-dilithiosilanes: coaggregation of two R2SiLi2 molecules with two RLi molecules. Organometallics 25:4719–4721. doi: 10.1021/om060469o10.1021/om060469o ↗