How to measure intra-molecular vibrational properties of materials in ab - initio way ?

11 November 2017 1 8K Report

Specifically in softwares like quantumwise (computational nanotech), how to probe intra & intermolecular vibrations of nano materials similar to the way experimentally one can measure by Raman spectroscopy, IR spectroscopy etc.

Md Al Helal

I had used CASTEP to calculate the vibrational properties of some perovskite materials. If you have it, then it would be possible to help you.

Badges
Science topic

More Kunal Biswas's questions See All

How to probe the charge transfer interaction between two nano-scaled materials interface ?

I want to diagnose experimentally the charge-transfer interaction phenomenon at the interface of two nano- dimensional systems.

10 November 2017 3,518 2 View

How to quantify the presence of 2D nanosheets in bacterial cells post treatment ?

Pls inform how to quantify the presence of 2D nanosheets in bacteria post treatment ?

09 October 2017 9,419 0 View

Can anybody mention the best solvent for single layer graphene oxide and graphene nanoplatelet, such that it doesn't gets pelleted at the bottom ?

I want a proper protocol for several carbon nano materials like fullerene, nh2 functional used swcnt, oh functionalised swcnt, mwcnt .

09 October 2017 3,499 6 View

What is the solvent for 8YSZ nano material?

I need to do some experiment with it in liquid form.

07 August 2024 613 3 View

Why might the impedance values for DI water and 0.1X PBS buffer solution exhibit a decreasing and increasing trend, respectively over time (HP 4194A)?

Hello everyone, I'm encountering an issue with my electrochemical impedance spectroscopy (EIS) measurements and would appreciate some insights. Experimental Setup: Electrodes: Gold interdigitated...

05 August 2024 3,783 2 View

Mossbauer spectroscopy Co0.6Mn0.4Fe2O4 MNPs?

Following curve related to Co0.6Mn0.4Fe2O4 Magnetic nanoparticles with extra phase a-Fe2O3. I will appreciate to help me to interpretation this spectroscopy, especially the blue line.

31 July 2024 9,140 2 View

Why do some of my Raman spectra show no signal at lower Raman shifts?

I'm using a InVia Renishaw Raman microscope system (785nm wavelength, 600l/mm grating density) to acquire Raman images on human brain samples, at 50um resolution. The samples are placed on MgF2...

30 July 2024 8,771 3 View

How to calculate conductivity using Electrochemical Impedance Spectroscopy's Nyquist plot?

Hello everyone, I am new to this characterization but watching videos on youtube I have already plotted a Nyquist plot (Z' and -Z'') and already fitted models on my material using Zsim. But now I...

29 July 2024 1,376 0 View

I have synthesized a composite of ZnO and In2O3 with variations in ZnO content. In Raman , what is the peak observed at 130 cm-1?

Dear all, I have noticed, as the ZnO content increases, the Raman intensity at 100cm-1 also increases. However, there is a peak nearby at 130 cm-1, which I could not find in any paper related to...

28 July 2024 5,410 1 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Why semicircle of nyquist plot is not complete?

While I am doing HER, I noticed that nyquist plots of Electrochemical Impedance Spectroscopy (EIS) is not complete. Will it affect for the Linear Sweep Voltametry (LSV) data? However, I can found...

26 July 2024 7,542 4 View

What is single absorption ESR spectroscopy ?

In the context of Electron Spin Resonance (ESR) spectroscopy, under what conditions is an absorption spectrum considered to be a single absorption spectrum?

25 July 2024 2,325 1 View

Can we fit a gaussian Fit on a LIBS Peak ?

Though much literature suggests fitting a Voigt profile on a LIBS peak, is it also possible to fit a Gaussian profile on the LIBS peak? I have 204 spectra files, and I am building a pipeline for...

23 July 2024 6,127 1 View