共查询到20条相似文献,搜索用时 15 毫秒
1.
László I 《Journal of chemical information and computer sciences》2004,44(2):315-322
Generalizing the folding method to any periodic two-dimensional planar carbon structures we have calculated the corresponding electronic structures in the framework of the one orbital one site tight-binding (Bloch-Hückel) method by solving the eigenvalue problems in a numerical way. We discussed the metallic or the nonmetallic behavior of the nanotubes by applying the folding vectors of parameters (m, n). We extended the topological coordinate method to two-dimensional periodic planar structures as well. Nearly regular hexagonal, pentagonal, and heptagonal polygons were obtained. The curvatures of the final relaxed structures can be read from the sizes of the polygons. Thus relying only on the topological information we could describe the shape of the tubular structures and their conductivity behaviors. 相似文献
2.
Toshikatsu Koga 《Journal of mathematical chemistry》2014,52(3):966-976
The shell density approximation to the electron-pair radial density of atoms is applied to the inner $D_< (r)$ and outer $D_> (r)$ densities, which are two components of the single-electron density $D(r)$ . The inner and outer densities are found to be expressed by product sums of shell densities and shell distributions or their complements. The expressions clarify physical meaning of the two densities and give examples for constructing two-electron properties from single-electron properties. Examination of the 53 atoms He through Xe shows that the quantum similarity indices between the original and approximate densities, bounded by 0 (complete dissimilarity) and 1 (complete similarity), are never smaller than 0.99998 and 0.99987 for the inner and outer densities, respectively. The local nature of the shell density and the monotonically increasing property of the shell distribution are used to derive simple shellwise lower and upper bounds to $D_< (r)$ and $D_> (r)$ in terms of $D(r)$ and the numbers of shell electrons. Numerical tests of the bounds demonstrate their utility. 相似文献
3.
O'Byrne JP Li Z Jones SL Fleming PG Larsson JA Morris MA Holmes JD 《Chemphyschem》2011,12(16):2995-3001
Nitrogen-doped bamboo-structured carbon nanotubes have been successfully grown using a series of cobalt/molybdenum catalysts. The morphology and structure of the nanotubes were analysed by transmission electron microscopy and Raman spectroscopy. The level of nitrogen doping, as determined by X-ray photoelectron spectroscopy, was found to range between 0.5 to 2.5 at.%. The growth of bamboo-structured nanotubes in the presence of nitrogen, in preference to single-walled and multi-walled nanotubes, was due to the greater binding energy of nitrogen for cobalt in the catalyst compared to the binding strength of carbon to cobalt, as determined by density functional theory. 相似文献
4.
A. V. Sobolev N. B. Cherkasov I. A. Presnyakov S. V. Savilov A. S. Ivanov V. V. Lunin 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2010,84(10):1752-1758
The phase composition of carbon nanotubes (CNTs) with encapsulated iron atoms was studied by 57Fe Mössbauer spectroscopy. The synthesis of CNTs was shown to stabilize iron atoms as both thermodynamically stable iron carbide and oxide phases and phases not characteristic under synthesis conditions (γ-Fe and γ-Fe2O3). In addition, an analysis of the data obtained led us to suggest the existence of Fe-CNT atomic complexes in interlayer positions. CNTs and iron-containing phases were shown to be stable when subjected to prolonged annealing in air at temperatures up to 670 K. 相似文献
5.
The electronic structure of copper-intercalated carbon nanotubes has been studied by quantum-chemical methods. The total and partial densities of states of nanotubes have been calculated by the linear augmented-cylindrical-wave method. The armchair (5,5) nanotubes with one, two, three, and four copper atoms per unit cell have been calculated The introduction of the metal is accompanied by a sharp increase in the density of states at the Fermi level of the nanowire, which determines the concentration of free electrons involved in charge transfer in the nanotube. The 3d electrons of the metal and the carbon shell are nearly equally involved in electron transport in intercalated wires. 相似文献
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单壁碳纳米管具有优异的电子学特性,是制备新一代高性能集成电路的重要材料.碳纳米管芯片之路存在诸多挑战,包括直径和手性的控制生长方法、金属性和半导体性单壁碳纳米管的分离方法、器件加工与集成方法等.这些课题从本质上讲大多属于化学问题,因此碳纳米管芯片研究为化学家们提供了新的机遇与挑战.过去10年来,我们围绕单壁碳纳米管的轴向能带工程这一研究思路,开展了一系列碳纳米管芯片的基础探索工作,发展了若干有效的单壁碳纳米管局域能带的调控方法,包括温度阶跃生长法、脉冲供料生长法、基底调控法以及形变调控法等.本文系统地阐述了这些局域能带调控方法,为使读者对该领域的研究进展有一个较为全面的了解,文中对其他课题组开展的代表性工作也给予了综述性介绍. 相似文献
7.
S. Ya. Brichka L. A. Belyakova G. P. Prikhod’ko N. V. Roik 《Russian Chemical Bulletin》2006,55(10):1775-1779
The pore structure, sorption parameters, and chemical composition of the surface of multiwalled carbon nanotubes synthesized
by catalytic pyrolysis were determined. The dependences of the amount of cholic acid adsorbed by the nanotube surface on time,
pH, and concentration of an equilibrium solution were studied. Physical adsorption of cholic acid is mainly the outcome of
nonspecific interactions between the acid and the surface of the nanotubes.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1712–1715, October, 2006. 相似文献
8.
Miroslava Trchová Elena N. Konyushenko Jana Ková?ová 《Polymer Degradation and Stability》2009,94(6):929-938
Polyaniline (PANI) nanotubes were prepared by the oxidation of aniline in solutions of acetic or succinic acid, and subsequently carbonized in a nitrogen atmosphere during thermogravimetric analysis running up to 830 °C. The nanotubular morphology of PANI was preserved after carbonization. The molecular structure of the original PANI and of the carbonized products has been analyzed by FTIR and Raman spectroscopies. Carbonized PANI nanotubes contained about 8 wt.% of nitrogen. The molecular structure, thermal stability, and morphology of carbonized PANI nanotubes were compared with the properties of commercial multi-walled carbon nanotubes. 相似文献
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Core/shell nanostructures have received considerable attention due to the synergistic effect of their combination of materials. In this work, core/shell carbon/multi walled carbon nanotubes (MWNTs) (C-MWNTs) composed of core MWNTs and carbon shells were prepared to obtain a new type of carbon electrode materials. Carbon shells containing nitrogen groups were prepared by coating polyaniline (PANI) onto the MWNTs by in situ polymerization and subsequent carbonization at 850 °C. After carbonization, the C-MWNTs contained 5.84% nitrogen and showed a hollow structure and crystallinity like that of pristine MWNTs. In addition, the C-MWNTs exhibited electrochemical performance superior to that of pristine MWNTs, and the highest specific capacitance (231 F g−1) of the C-MWNTs was obtained at a scan rate of 0.1 A g−1, as compared to 152 F g−1 for pristine MWNTs. This superior performance is attributed to the maintenance of high electrical conductivity by the π–π interaction between the carbon layer and the MWNTs, increased specific surface area of C-MWNTs, and the presence of nitrogen groups formed on the carbon electrode after the carbonization of the shell PANI. 相似文献
11.
M. Kheirmand 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2016,90(9):1875-1878
A single hydroxyl group is functionalized on both sides of one ring of several carbon nanotubes (CNT) as CNT–OH. The electronic structure and chemical bonding parameters are studied with the help of quantum theory of atoms in molecules (QTAIM). Anionic states of the CNT–O as deprotonated hydroxyl are studied in order to get insight into the nature of CNT–OH species, considering frozen and relaxed geometries of CNT–O compounds. The results show a significant difference between inside or outside substituted hydroxyl groups; and also complicated behavior of the CNT’s diameter, and it can be concluded that hydroxyl group can be used to tune the CNT’s properties, effectively, in interesting application of these nanostructures. 相似文献
12.
《Journal of Energy Chemistry》2010,(5)
Recent advances in the production of carbon nanotubes (CNTs) are reviewed with an emphasis on the use of carbon dioxide (CO2) as a sole source of carbon. Compared to the most widely used carbon precursors such as graphite, methane, acetylene, ethanol, ethylene, and coal-derived hydrocarbons, CO2 is competitively cheaper with relatively high carbon yield content. However, CNT synthesis from CO2 is a newly emerging technology, and hence it needs to be explored further. A theoretical and analytical comparison of the currently existing CNT-CO2 synthesis techniques is given including a review of some of the process parameters (i.e., temperature, pressure, catalyst, etc.) that affect the CO2 reduction rate. Such analysis indicates that there is still a fundamental need to further explore the following aspects so as to realize the full potential of CO2 based CNT technology: (1) the CNT-CO2 synthesis and formation mechanism, (2) catalytic effects of transitional metals and mechanisms, (3) utilization of metallocenes in the CNT-CO2 reactions, (4) applicability of ferrite-organometallic compounds in the CNT-CO2 synthesis reactions, and (5) the effects of process parameters such as temperature, etc. 相似文献
13.
Geoffrey S. Simate Sunny E. Iyuke Sehliselo Ndlovu Clarence S. Yah Lubinda F. Walubita 《天然气化学杂志》2010,19(5):453-460
Recent advances in the production of carbon nanotubes (CNTs) are reviewed with an emphasis on the use of carbon dioxide (CO2) as a sole source of carbon. Compared to the most widely used carbon precursors such as graphite, methane, acetylene, ethanol, ethylene, and coal-derived hydrocarbons, CO2 is competitively cheaper with relatively high carbon yield content. However, CNT synthesis from CO2 is a newly emerging technology, and hence it needs to be explored further. A theoretical and analytical comparison of the currently existing CNT-CO2 synthesis techniques is given including a review of some of the process parameters (i.e., temperature, pressure, catalyst, etc.) that affect the CO2 reduction rate. Such analysis indicates that there is still a fundamental need to further explore the following aspects so as to realize the full potential of CO2 based CNT technology: (1) the CNT-CO2 synthesis and formation mechanism, (2) catalytic effects of transitional metals and mechanisms, (3) utilization of metallocenes in the CNT-CO2 reactions, (4) applicability of ferrite-organometallic compounds in the CNT-CO2 synthesis reactions, and (5) the effects of process parameters such as temperature, etc. 相似文献
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D. Z. Kutlubaev D. V. Makaev P. N. D’yachkov 《Russian Journal of Inorganic Chemistry》2011,56(8):1301-1305
A method for calculating the electronic structure of point defects in nanotubes is developed on the basis of the linear augmented
cylindrical wave (LACW) method. The Green function of a defect nanotube is calculated using the Dyson matrix equation. The
consideration is carried out in terms of the local density functional theory and the muffin-tin approximation for the electronic
potential. Local densities of state are calculated for boron and nitrogen dopants in metal, semimetal, and semiconductor and
chiral and nonchiral nanotubes. An increased density of states at the Fermi level is the most significant effect of boron
and nitrogen dopants in metal nanotubes. In all semiconductor nanotubes, localized boron states close the optical band-gap.
The effect of nitrogen atoms is restricted to a small rise in local densities of state at the Fermi level. 相似文献
18.
The fluid structure and transport properties of water confined in single-walled carbon nanotubes (CNTs) with different diameters have been investigated by molecular-dynamics simulation. The effects of CNT diameter, density of water, and temperature on the molecular distributions and transport behaviors of water were analyzed. It is interesting that the water molecules ordered in helix inside the (10, 10) CNT, and the layered distribution was clearly observed. It was found that the axial and radial diffusivities in CNTs were much lower than that of the bulk, and it ever decreased as the diameter of CNT decreases. The axial thermal conductivity and shear viscosity in CNTs are obviously larger than that of the bulk and those in the radial direction, they increase sharply as the diameter of CNT decreases, which is clearly in contrast to the diffusivity. The inner space of CNT and the interactions between water molecules and the confining walls play a key role in the structure and transport properties of water confined in the CNTs. 相似文献
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