Geometry and energetics of Si<sub>60</sub>isomers

Sun, Qiangchao; Wang, Qian; Jena, P.; Yu, Jing

doi:10.1016/j.stam.2003.06.001

Cited by 7 publications

(3 citation statements)

References 20 publications

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“…Since the discovery of C 60 , exploration of similar silicon fullerenes has received considerable attention . This not only includes the analogs Si 60 but also other smaller cages .…”

Section: Introductionmentioning

confidence: 99%

Density functional theory studies of Si₃₆H₃₆ and C₃₆H₃₆ nanocages

Bai

Yuan

et al. 2014

Int J of Quantum Chemistry

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This work presents systematic studies of the possible classical structures of Si36H36 and C36H36 nanocages using density functional theory calculations. The computed structures, relative stabilities, and electronic properties of these silicon‐ and carbon‐based hydrides are investigated and compared. The results indicate that none of the Si36H36 or C36H36 nanocages exhibit a perfect spherical shape. Hydrogenated nanocages with higher number of adjacent pentagons are more stable and this observation is contrary to the trend of bare fullerenes. The hydrogenated small cages are energetically more favorable than large ones according to the obtained binding energies. Moreover, the energy levels, distributions, and irreducible representations of the frontier orbital for Si36H36 and C36H36 nanocages are also explored. Obvious localizations within the inner space of nanocages are detected for the lowest unoccupied molecular orbital of C36H36. © 2014 Wiley Periodicals, Inc.

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“…Since the discovery of C 60 , exploration of similar silicon fullerenes has received considerable attention . This not only includes the analogs Si 60 but also other smaller cages .…”

Section: Introductionmentioning

confidence: 99%

Density functional theory studies of Si₃₆H₃₆ and C₃₆H₃₆ nanocages

Bai

Yuan

et al. 2014

Int J of Quantum Chemistry

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“…(2) it has been found recently that oxidation can enhance the synthesis of Si nanowires [4], and SiO 2 layer covers on the surface of Si nanowires [5]; (3) SiO 2 nanowire can be used not only as an intensive blue light emitter [6] but also as a nanosized electronic resonant tunnelling transistor; (4) silicon nanostructures attract great attention [7][8][9][10][11][12].…”

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confidence: 99%

Soft breakdown of an insulating nanowire in an electric field

2003

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The study of the properties of nanostructures in an electric field is very important not only from the fundamental point of view but also for practical applications. According to classical physics, an insulating system will be broken down in a large electric field. Can we predict such a behaviour for nanostructures using ab initio calculation? Such an attempt is made in this paper. The electronic structure and charge distributions of the thinnest (SiO 2) n wire in electric field are studied in detail with a first-principles method. It is found that the HOMO-LUMO gap increases with size and saturates at large values of 6.4 eV when n 12, suggesting that the SiO 2 chain can be a very good insulating nanowire. However, when the wire is in an applied electric field, the HOMO and LUMO energies of the wire decrease linearly at different speeds, and the gap approaches zero, at which point the insulating wire is broken down by the electric field.

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“…13 Several other structural models have been proposed for Si 60 geometries in addition to the fullerene cage, including a tricapped-trigonal-prism (TTP), an endohedral fullerene model, and bulk-like fragment model. Using first-principles calculations at the DFT level, Sun et al 14,15 compared the energies of cages, wires, and stuffed geometries of Si 60 and found that the fullerene cage and the TTP structure are not energetically favorable, whereas the endohedral fullerene structures (SF1 and SF2) of Si 20 @Si 40 are the most stable. An endohedral fullerene structure of Si 10 @Si 50 is also more stable than a piece of diamond structure for Si 60 from genetic algorithm (GA) with NTB method.…”

Section: Introductionmentioning

confidence: 99%

Competitive diamond‐like and endohedral fullerene structures of Si₇₀

Zhao

et al. 2010

J Comput Chem

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We performed first-principles calculations to study the structure and stability of Si(70) cluster. The results from the density functional theory calculation with the Becke-Lee-Yang-Parr and B3LYP exchange-correlation functionals suggest that a diamond-like Si(70) isomer is the most stable structure, in contrast to endohedral fullerenes of Si(70). On the other hand, an endohedral fullerene of Si(16)@Si(54) was found to be slightly lower in energy than the diamond-like Si(70) if the Predew-Burke-Ernzerhof functional is used. Our calculation results suggest that around n = 70, the endohedral fullerene and diamond-like isomer are expected to be competitive. The calculated IR vibration spectra, ionization potential, and inverse mobilities were also calculated and discussed.

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Geometry and energetics of Si₆₀isomers

Cited by 7 publications

References 20 publications

Density functional theory studies of Si₃₆H₃₆ and C₃₆H₃₆ nanocages

Density functional theory studies of Si₃₆H₃₆ and C₃₆H₃₆ nanocages

Soft breakdown of an insulating nanowire in an electric field

Competitive diamond‐like and endohedral fullerene structures of Si₇₀

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Geometry and energetics of Si60isomers

Cited by 7 publications

References 20 publications

Density functional theory studies of Si36H36 and C36H36 nanocages

Density functional theory studies of Si36H36 and C36H36 nanocages

Soft breakdown of an insulating nanowire in an electric field

Competitive diamond‐like and endohedral fullerene structures of Si70

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Product

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About

Geometry and energetics of Si₆₀isomers

Density functional theory studies of Si₃₆H₃₆ and C₃₆H₃₆ nanocages

Density functional theory studies of Si₃₆H₃₆ and C₃₆H₃₆ nanocages

Competitive diamond‐like and endohedral fullerene structures of Si₇₀