Search results for "Normal mode"
showing 10 items of 75 documents
Effects of Bending on Raman-active Vibration Modes of Carbon Nanotubes
2008
We investigate vibration modes and their Raman activity of single-walled carbon nanotubes that are bent within their intrinsic elastic limits. By implementing novel boundary conditions for density-functional based tight-binding, and using non-resonant bond polarization theory, we discover that Raman activity can be induced by bending. Depending on the degree of bending, high-energy Raman peaks change their positions and intensities significantly. These effects can be explained by migration of nodes and antinodes along tube circumference. We discuss the challenge of associating the predicted spectral changes with experimental observations.
Acoustic modes in metallic nanoparticles: atomistic versus elasticity modeling
2009
The validity of the linear elasticity theory is examined at the nanometer scale by investigating the vibrational properties of silver and gold nanoparticles whose diameters range from about 1.5 to 4 nm. Comparing the vibration modes calculated by elasticity theory and atomistic simulation based on the Embedded Atom Method, we first show that the anisotropy of the stiffness tensor in elastic calculation is essential to ensure a good agreement between elastic and atomistic models. Second, we illustrate the reduction of the number of vibration modes due to the diminution of the number of atoms when reducing the nanoparticles size. Finally, we exhibit a breakdown of the frequency-spectra scalin…
First and second viscosity measurements in superfluid 3He-B
1996
By means of diaphragm-driven flow experiments in 3He-B in a thin slab geometry, we have measured the first and second viscosities, η and 3 at pressures of 0, 5, 10 and 29.3 bar. Our measurement of 3 has better established theoretical foundations than previous measurements and also extends to higher pressures. 3 and η were deduced from the frequency dependence of the flow dissipation determined from bandwidth measurements for several normal modes of the diaphragm; a first order slip correction was used in the determination of η. Near Tc, 3 α (1 - T/Tc)-1/2 in accordance with theoretical predictions but below T/Tc ~ 0.6 we observe a rapid drop in 3 signifying a departure from the hydrodynamic…
Solid-fluid interaction in a pillar-based phononic crystal
2016
In this paper, we investigate the wave dispersion of two dimensional pillar-based phononic crystal surrounded in liquid medium. An unit cell structure with reduced pillar height (hp/a)=0.5 and reduced radius (rp/a)=0.3 is simulated using Finite Element Method. The geometrical parameter is chosen to demonstrate a local resonance mechanism that allow the confinement of elastic energy at the interface between the solid and the fluid. In order to identify the energy distribution, we represent the eigenmode at high symmetry (point X) in the first Brillouin zone. The decreasing trend of frequency is also boosted with the increase of pillar height. From the total displacement, the energy is mostly…
On the Applicability of Elastic Network Normal Modes in Small-Molecule Docking
2012
Incorporating backbone flexibility into protein-ligand docking is still a challenging problem. In protein-protein docking, normal mode analysis (NMA) has become increasingly popular as it can be used to describe the collective motions of a biological system, but the question of whether NMA can also be useful in predicting the conformational changes observed upon small-molecule binding has only been addressed in a few case studies. Here, we describe a large-scale study on the applicability of NMA for protein-ligand docking using 433 apo/holo pairs of the Astex data sets. On the basis of sets of the first normal modes from the apo structure, we first generated for each paired holo structure a…
Vibrational spectrum of the spin crossover complex [Fe(phen)(2)(NCS)(2)] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT c…
2006
The vibrational modes of the low-spin and high-spin isomers of the spin crossover complex [Fe(phen)(2)(NCS)(2)] (phen = 1,10-phenanthroline) have been measured by IR and Raman spectroscopy and by nuclear inelastic scattering. The vibrational frequencies and normal modes and the IR and Raman intensities have been calculated by density functional methods. The vibrational entropy difference between the two isomers, DeltaS(vib), which is--together with the electronic entropy difference DeltaS(el)--the driving force for the spin-transition, has been determined from the measured and from the calculated frequencies. The calculated difference (DeltaS(vib) = 57-70 J mol(-1) K(-1), depending on the m…
Spectral broadening of the Soret band in myoglobin: an interpretation by the full spectrum of low-frequency modes from a normal modes analysis.
2005
In this work the temperature dependence of the Soret band line shape in carbon-monoxy myoglobin is re-analyzed by using both the full correlator approach in the time domain and the frequency domain approach. The new analyses exploit the full density of vibrational states of carbon-monoxy myoglobin available from normal modes analysis, and avoid the artificial division of the entire set of vibrational modes coupled to the Soret transition into "high-frequency" and "low-frequency" subsets; the frequency domain analysis, however, makes use of the so-called short-times approximation, while the time domain one avoids it. Time domain and frequency domain analyses give very similar results, thus s…
Coherent control of stimulated emission inside one-dimensional Photonic Crystals
2005
In this paper, the quasinormal mode (QNM) theory is applied to discuss the quantum problem of an atom embedded inside a one-dimensional (1D) photonic band gap (PBG) cavity pumped by two counterpropagating laser beams. The e.m. field is quantized in terms of the QNMs in the 1D PBG and the atom modeled as a two-level system is assumed to be weakly coupled to just one of the QNMs. The main result of the paper is that the decay time depends on the position of the dipole inside the cavity, and can be controlled by the phase difference of the two laser beams. © 2005 The American Physical Society
Theoretical description of the Raman spectrum of a vinylene-bridged quaterthiophene oligomer
2003
The Raman spectrum of a quaterthiophene oligomer incorporating a central vinylene spacer has been investigated using density functional theory B3LYP/6-31G** calculations. The spectrum has been fully assigned with the aid of the calculations and in comparison with unsubstituted quaterthiophene. The spectrum preserves most of the vibrational features of linear oligothiophenes. The vibrations of the vinylene spacer are clearly differentiated from those of the rest of the chain. The vinylene spacer increases the conjugation length of the molecule and induces a frequency downshift of < 20 cm 21 for the normal modes associated with the nas(CyC) and ns(CyC) vibrations of the thiophene rings. The m…
Properties of dirty two-band superconductors with repulsive interband interaction: Normal modes, length scales, vortices, and magnetic response
2018
Disorder in two-band superconductors with repulsive interband interaction induces a frustrated competition between the phase-locking preferences of the various potential and kinetic terms. This frustrated interaction can result in the formation of an $s+is$ superconducting state, that breaks the time-reversal symmetry. In this paper we study the normal modes and their associated coherence lengths in such materials. We especially focus on the consequences of the soft modes stemming from the frustration and time-reversal-symmetry breakdown. We find that two-bands superconductors with such impurity-induced frustrated interactions display a rich spectrum of physical properties that are absent i…