A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Raman scattering study on vibrational modes in Ga1-xMnxN prepared by Mn-ion implantation

Raman scattering measurements have been carried out on ferromagnetic semiconductor Ga1-xMnxN prepared by Mn-ion implantation and post annealing. The Raman results obtained from the annealed and un-annealed Ga1-xMnxN demonstrate that crystalline quality has been improved in Ga1-xMnxN after annealing. Some new vibrational modes in addition to GaN-like modes are found in the Raman spectra measured from the Ga1-xMnxN where the GaN-like modes are found to be shifted in the higher frequency side than those measured from the bulk GaN. A new vibrational mode observed is assigned to MnN-like mode. Other new phonon modes observed are assigned to disorder-activated modes and Mn-related vibrational modes caused by Mn-ion implantation and post-annealing. (c) 2006 Elsevier Ltd. All rights reserved.

Using Fourier transform infrared grazing incidence reflectivity to study local vibrational modes in GaN

Both Fourier transform infrared (FTIR) grazing incidence reflectivity and FTIR transmission methods have been used to study GaN films grown on alpha-Al2O3 (0001) substrates by atmospheric pressure metal-organic chemical vapor deposition and low pressure metal-organic chemical vapor deposition. The results show that in the frequency range from 400 to 3500 cm(-1) the signal-to-noise ratio of the FTIR grazing incidence measurement is far higher than that of the FTIR transmission measurement. Some new vibrational structures appearing in the former measurement have been discussed. The features around 1460 and 1300 cm(-1) are tentatively assigned to scissoring and wagging local vibrational modes of CH2 in GaN, respectively. (C) 1999 American Institute of Physics. [S0021-8979(99)06509-3].

Raman scattering study on vibrational modes in Ga1-xMnxN prepared by Mn-ion implantation

Raman scattering measurements have been carried out on ferromagnetic semiconductor Ga1-xMnxN prepared by Mn-ion implantation and post annealing. The Raman results obtained from the annealed and un-annealed Ga1-xMnxN demonstrate that crystalline quality has been improved in Ga1-xMnxN after annealing. Some new vibrational modes in addition to GaN-like modes are found in the Raman spectra measured from the Ga1-xMnxN where the GaN-like modes are found to be shifted in the higher frequency side than those measured from the bulk GaN. A new vibrational mode observed is assigned to MnN-like mode. Other new phonon modes observed are assigned to disorder-activated modes and Mn-related vibrational modes caused by Mn-ion implantation and post-annealing. (c) 2006 Elsevier Ltd. All rights reserved.

Raman scattering study of vibrational modes and hole concentration in GaxMn1-xSb

The Raman scattering study of vibrational modes and hole concentration in a ferromagnetic semiconductor Ga1-xMnxSb grown by Mn ion implantation, deposition and post-annealing has been presented. The experiments are performed both in implanted and unimplanted regions before and after etching the samples. The Raman spectra measured from the unimplanted region show only GaSb-like phonon modes. On the other hand, the spectra measured from the implanted region show additional phonon modes approximately at 115, 152, 269, 437 and 659 cm(-1). The experimental results demonstrate that the extra modes are associated with surface defects, crystal disorder and blackish layer that is formed due to Mn ion implantation, deposition and annealing processes. Furthermore, we have determined the hole concentration as a function of laser probing position by modeling the Raman spectra using coupled mode theory. The contributions of GaSb-like phonon modes and coupled LO-phonon plasmon mode are taken into consideration in the model. The hole-concentration-dependent CLOPM is resolved in the spectra measured from the implanted and nearby implanted regions. The hole concentrations determined by Raman scattering are found to be in good agreement with those measured by the electrochemical capacitance-voltage technique.

AN ANALYSIS OF CHARGE STATES FOR LOCAL VIBRATIONAL-MODES BY OXYGEN DEFECTS IN SEMI-INSULATING GAAS

The high-resolution spectral measurements for new local vibrational modes near 714 cm-1 due to the oxygen defect in semi-insulating GaAs are analyzed on the basis of a model calculation by self-consistent bond orbital approach. Two charge states of oxygen atom with 1 and 2 extra electrons are assigned to be responsible for these local modes. The observed frequencies are explained by the properties of Ga-O-1 and Ga-O-2 bonds and the calculated cohesive energy indicates that the O-2 state is stable. The results are in good agreement with the kinetic analysis.

RELATION BETWEEN THE METASTABILITY OF EL2 AND THE PHOTOSENSITIVITY OF LOCAL VIBRATIONAL-MODES IN SEMIINSULATING GAAS

Recent infrared spectroscpic observations of local vibrational mode absorptions have revealed a number of photosensitive centers in semi-insulating GaAs. They include (OVAs) center which has three modes at 730 cm(-1) (A), 715 cm(-1) (B), and 714 cm(-1) (C), respectively, a suggested NH center related to a line at 983 cm(-1) (X(1)), and centers related to hydrogen, such as (H-O) or (H-N) bonds, corresponding to a group of peaks in the region of 2900-3500 cm(-1). The photosensitivity of various local vibration centers was observed to have similar time dependence under near-infrared illumination and was suggested to be due to their charge-state interconversion. Mainly described in this work is the effect of the 1.25-eV illumination. It is confirmed that this photoinduced kinetic process results from both electron capture and hole capture, which are closely related to the photoionization behavior and metastability of the EL2 center.

High-frequency hydrogen-related infrared modes in silicon grown in a hydrogen atmosphere

High-frequency vibrational modes have been observed at liquid-helium temperature in silicon samples grown in a H-2 or D-2 atmosphere. The highest-frequency ones are due to the overtones and combination modes of SiH fundamentals. Others are CH modes due to (C,H) complexes, but the simultaneous presence of NH modes due to (N,H) complexes cannot be excluded. The present results seem to show also the existence of centers including both SiH and CH or NH bonds. One sharp mode at 4349 cm-l is related to a weak SiH fundamental at 2210 cm(-1). The related center is ascribed to a vacancy fully decorated with hydrogen with a nearest-neighbor C atom. [S0163-1829(99)00911-X].

Accurate determination of electronic transition energy of carbon nanotubes from the resonant behavior of radial breathing modes and their overtones

The resonant Raman behavior of the radial breathing modes are very useful to analyze the electronic property of carbon nanotubes. We investigated the resonant behaviors of Stokes and anti-Stokes radial breathing mode and its overtone of a metallic nanotube, and show how to accurately determine the electronic transition energy of carbon nanotubes from radial breathing modes and their overtones. Based on the present results, the previously reported resonant Raman behavior of the radial breathing modes of SWINT bundles can be interpreted very well.

NEAR-RESONANCE RAMAN-SCATTERING OF LONGITUDINAL OPTICAL PHONON MODES AND INTERFACE MODES IN GAAS/ALAS SUPERLATTICES

The near-resonance Raman scattering of GaAs/AlAs superlattices is investigated at room temperature. Owing to the resonance enhancement of Frohlich interaction, the scattering intensity of even LO confined modes with A1 symmetry becomes much stronger than that of odd modes with B2 symmetry. The even modes were observed in the polarized spectra, while the odd modes appear in the depolarized spectra as in the off-resonance case. The second-order Raman spectra show that the polarized spectra are composed of the overtone and combinations of even modes, while the depolarized spectra are composed of the combinations of one odd mode and one even mode. The results agree well with the selection rules predicted by the microscopic theory of Raman scattering in superlattices, developed recently by Huang and co-workers. In addition, the interface modes and the combinations of interface modes and confined modes are also observed in the two configurations.

Statistical-theory of multiphoton excitation of polyatomic-molecules based on the wigner function

This paper is aimed at establishing a statistical theory of rotational and vibrational excitation of polyatomic molecules by an intense IR laser. Starting from the Wigner function of quantum statistical mechanics, we treat the rotational motion in the classical approximation; the vibrational modes are classified into active ones which are coupled directly with the laser and the background modes which are not coupled with the laser. The reduced Wigner function, i.e., the Wigner function integrated over all background coordinates should satisfy an integro-differential equation. We introduce the idea of ``viscous damping'' to handle the interaction between the active modes and the background. The damping coefficient can be calculated with the aid of the well-known Schwartz–Slawsky–Herzfeld theory. The resulting equation is solved by the method of moment equations. There is only one adjustable parameter in our scheme; it is introduced due to the lack of precise knowledge about the molecular potential. The theory developed in this paper explains satisfactorily the recent absorption experiments of SF6 irradiated by a short pulse CO2 laser, which are in sharp contradiction with the prevailing quasi-continuum theory. We also refined the density of energy levels which is responsible for the muliphoton excitation of polyatomic molecules.

SiO2 对Bi2O3-B2O3 玻璃体系光学、热学及结构的 影响

Glasses with compositions 50Bi2O3-xB2O3- (50-x)SiO2(x=0, 10, 20, 30, 40, 50) in mol% have been prepared by using a normal melt-quench technique. The effect of SiO2 addition on thermal stability, optical properties and structural characteristic on Bi2O3-B2O3 glass were systematically investigated by using XRD, DTA, ultraviolet-visible transmittance spectra, midinfrared transmittance spectra and Raman spectra. The experimental results demonstrate that, with the addition of SiO2, thermal stability of glass samples has been obviously improved. Once the amount of SiO2 is too much, the glass samples tend to be phase seperation which results in the decrease of thermal stability. With increasing SiO2 content, the UV cutoff edge firstly shifts to short-wave band and then shifts to long-wave band, and the transmittance of mid-infrared has been greatly improved. With substitution of SiO2 for B2O3, the [BO3] triangles and [BO4] tetrahedral groups are gradually replaced by [SiO4]. [BiO6] octahedral and [SiO4] tetrahedral units are connected forming a vibrational mode of Bi-O-Si. The physical chemistry and optical performance of Bi2O3-B2O3 glass were greatly improved by addition of SiO2.

Raman spectroscopic investigation of pure and ytterbium-doped rare earth silicate crystals

Raman spectroscopy was used to study the molecular structure of a series of selected rare earth (RE) silicate crystals including Y2SiO5 (YSO), LU2SiO5 (LSO), (Lu0.5Y0.5)(2)SiO5 (LYSO) and their ytterbium-doped samples. Raman spectra show resolved bands below 500 cm(-1) region assigned to the modes of SiO4 and oxygen vibrations. Multiple bands indicate the nonequivalence of the RE-O bonds and the lifting of the degeneracy of the RE ion vibration. Low intensity bands below 500 cm(-1) are an indication of impurities. The (SiO4)(4-) tetrahedra are characterized by bands near 200 cm(-1) which show a separation of the components of nu(4) and nu(2), in the 500-700 cm(-1) region which are attributed to the distorting bending vibration and in the 880-1000 cm(-1) region which are attributed to the symmetric and antisymmetric stretching vibrational modes. The majority of the bands in the 300-610 cm(-1) region of Re2SiO5 were found to arise from vibrations involving both Si and RE ions, indicating that there is considerable mixing of Si displacements with Si-O bending modes and RE-0 stretching modes. The Raman spectra of RE silicate crystals were analyzed in terms of the molecular structure of the crystals, which enabled separation of the bands attributed to distinct vibrational units. Copyright (C) 2007 John Wiley & Sons, Ltd.

Characterization of ZnMgO hexagonal-nanotowers/films on m-plane sapphire synthesized by metal organic chemical vapour deposition

ZnMgO hexagonal-nanotowers/films grown on m-plane sapphire substrates were successfully synthesized using a vertical low-pressure metal organic chemical vapour deposition system. The structural and optical properties of the as-obtained products were characterized using various techniques. They were grown along the non-polar [1 0 (1) over bar 0] direction and possessed wurtzite structure. The ZnMgO hexagonal-nanotowers were about 200 nm in diameter at the bottom and 120 nm in length. Photoluminescence and Raman spectra show that the products have good crystal quality with few oxygen vacancies. With Mg incorporation, multiple-phonon scattering becomes weak and broad, and the intensities of all observed vibrational modes decrease. The ultraviolet near band edge emission shows a clear blueshift (as much as 100 meV) and broadening compared with that of pure ZnO products.

Synthesis and characterization of well-aligned Zn1-xMgxO nanorods and film by metal organic chemical vapor deposition

Well-aligned Zn1-xMgxO nanorods and film with Mg-content x from 0 to 0.051 have been successfully synthesized by metal organic chemical vapor deposition (MOCVD) without any catalysts. The characterization results showed that the diameters and lengths of the nanorods were in the range of 20-80 nm and 330-360 nm, which possessed wurtzite structure with a c-axis growth direction. As the increase of Mg precursor flows into the growth chamber, the morphology of Zn1-xMgxO evolves from nanorods to a film with scale-like surface and the height of the nanorods and the film was almost identical, it is suggested that the growth rate along the c-axis was hardly changed while the growth of six equivalent facets of the type {1 0 (1) over bar 0} of the Zn1-xMgxO has been improved. Photoluminescence and Raman spectra show that the products have a good crystal quality with few oxygen vacancies. With the Mg incorporation, multiple-phonon scattering become weak and broad, and the intensities of all observed vibrational modes decrease. And the ultraviolet near-band-edge emission shows a clear blueshift (x=0.051, as much as 90 meV) and slightly broadening compared with that of pure ZnO nanorods. (C) 2008 Elsevier B.V. All rights reserved.