Carbon monoxide adsorption on transition element-doped single wall carbon nanotube

Pandyan, R. Kodi; Seenithurai, S.; Mahendran, M.

doi:10.1007/s12648-012-0117-z

Cited by 11 publications

(8 citation statements)

References 40 publications

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“…However, the action of p electrons is relatively weaker, which exhibits sp hybridization. In particular, the figure also shows that compared with (6, 6) -(6, 6) Si/CNTs, the hybridization strength of (4, 4) - (6,6) Si/CNTs decrease slightly, and density peak strength of total electronic state is all weakened, indicating that the interelectronic locality for (4, 4) -(6, 6) Si/CNTs is relatively weaker. In the vicinity of Fermi level, the peak shape of Si/CNTs is basically similar, with key distinction being caused by the changes of Si-3p electrons near Fermi level.…”

Section: Electronic Structuresmentioning

confidence: 88%

“…To study the structural feature and the electronic property of (6, 6) - (6,6) Si/CNTs and (4, 4) -(6, 6) Si/CNTs, supercell are established. Periodic armchair nanotubes which both ends were not closed and infinitely long were adopted.…”

Section: Modelmentioning

confidence: 99%

“…The geometry of the (6, 6) SiNTs, (6, 6) - (6,6) Si/CNTs and (4, 4) -(6, 6) Si/CNTs are optimized by using a Broyden-Fletcher-Goldfarb-Shanno (BFGS) minimizer [23]. Optimization accuracy is set as Fine.…”

Section: Geometry Optimizedmentioning

confidence: 99%

“…Recently, there has been a rapid growth research interests in advanced nanotechnology which gives great promise for achieving new sensing materials including high performance nanomaterials [6] and nanoscale eletronics devices [7]. Silicon, as the same group element with carbon in the periodic table of elements has similar structure with carbon, and [8], template combined CVD [9].…”

Section: Introductionmentioning

confidence: 99%

“…For example, Yang et al [13] observed the electronic structure and the changes of optical properties by applying different degrees of pre-tension deformation on single-wall armchair (6,6) SiNTs through density functional theory. Referring to other researches, as for single-walled armchair SiNTs, doping P can make the energy band gap narrow, enhance electrical conductivity [14], and doping Al can increase the optical absorption bandwidth of SiNTs, and improve the photoelectric properties [15].…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube

Wang¹,

Xu²,

Zhang³

et al. 2017

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A supercell of a nanotube formed by a carbon nanotube (CNT) and a silicon nanotube (SiNT) is established. The electronic structure and optical properties are implemented through the first-principles method based on the density functional theory (DFT) with the generalized gradient approximation (GGA). The calculated results show that (6, 6) -(6, 6) silicon/carbon nanotubes (Si/CNTs) presented a direct band gap of 0.093 eV, (4, 4) -(6, 6) silicon/carbon nanotubes presented a direct band gap of 0.563 eV. The top of valence band was fundamentally determined by the Si-3p states and C-2p states, and the bottom of conduction band was primarily occupied by the C-2p states and Si-3p states in the Si/CNTs. It was found that (6, 6) -(6, 6) Si/CNTs have smaller energy band gap and better conductivity. Besides, Si/CNTs have satisfactory absorption characteristics and luminous efficiency in ultraviolet band.

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Section: Electronic Structuresmentioning

confidence: 88%

Section: Modelmentioning

confidence: 99%