T.Shanmuka Rao

16 Questions 12 Answers 0 Followers

Questions related from T.Shanmuka Rao

How to convert Metal Organic framework into its carbon derivative using pyrolysis method with tube furnace?

Hi Everyone, I hope everyone is fine, currently I am converting my Metal organic framework (Ni-BDC) which contains terephthalic acid and nickel into carbon material with a well reported pyrolysis...

03 August 2025 187 2 View

How to create proper inert atmosphere by controlling the flow rate of argon gas in tube furnace with out vacuum pump?

Hi Everyone, I hope everyone is fine, I am currently doing pyrolysis of my sample for converting it into carbon, using tube furnace under argon atmosphere. There is no vacuum pump setup in my...

16 July 2025 8,586 6 View

G and D Peaks are missing in my Raman Spectra of Metal Organic Framework (MOF) derived Carbon?

Hi Everyone, Currently, I am converting my Nickel-BDC-DABCO MOF to N-Doped Carbon material using Pyrolysis method in tube furnace. Methodology: I am conducting this experiment at 800 degrees at...

25 June 2025 5,535 0 View

Why MOFs are largely explored in the field of catalysis (electro or photocatalysis)? what makes them different and unique from others for catalysis?

I read some scientific articles about Metal organic frameworks(MOFs) in that mostly they have reported about tunable porosity using ligand, large internal surface area, tuning the properties of...

14 November 2024 4,435 4 View

How to get MPSH orbitals after transiesta or TBtrans calculations?

Hi Everyone, Can anyone tell me how to get MPSH orbitals after Transiesta and TBtrans Calculations using SIESTA (4.0.2). Thankyou Shanmuk

28 February 2023 6,079 0 View

Why it is showing left is gamma only calculation in scattering calculation?

I am using SIESTA 4.1.5 version I have done electrode calculation seperately for both left and right electrodes and mentioned .TSHS files of both in .fdf file of scattering calculation after...

16 January 2023 8,849 0 View

How to fix atoms in SIESTA?

Respected Nick Papior, Sir Iam using SIESTA v4.0.2 I want to fix electrode position in scattering region calculation. In manual of v4.0.2 SIESTA it is given as %block...

07 December 2022 8,306 1 View

How to fix electrodes positions in siesta v4.0.2?

While optimizing the scattering region using gold electrodes in SIesta v4.0.2 i used this below showed inputs to fix electrodes positions %block GeometryConstraints position from 1 to 8...

06 December 2022 6,888 0 View

How to do converge test for K-points, lattice vectors, mesh cutoff in SIESTA?

Can anyone please help me how to do convergence test for K-points, meshcutoff, lattice parameters in SIESTA and also if you are comfortable please share some infput files related to it. Thanks...

17 November 2022 6,646 3 View

How to fix ups and down in Current (A) values in I-V values using Transiesta?

I have done Voltage - Current (transport properties) study using TB trans after scattering calculation using Transiesta. After getting these I-V results I have seen that many ups and downs are...

13 November 2022 993 0 View

How to get HOMO-LUMO energy levels after SIESTA Calculation?

Is there any file we can use to find HOMO-LUMO after SIESTA (or) Transiesta Calculation.

10 October 2022 5,935 2 View

How to calculate Kgrid-points in SIESTA?

how to calculate values to put under Kgrid monkhorst pack in SIESTA.

10 October 2022 6,379 2 View

How to do electron transport calculation using siesta and transiesta?

How to make a scattering region

23 September 2022 3,168 3 View

Molecular orbitals electron density is showing on the electrodes not on the macrocycles, how to fix it?

I have calculated HOMO-LUMO levels of macrocycle attached to electrodes both sides but electron density isosurface is showing on the electrodes not on the macrocycle

15 September 2022 3,246 0 View

Problem related to HOMO -LUMO of macrocycles

I attached electrodes to the optimized macrocycle and again optimized, after that i calculated the molecular orbital then i found that the in HOMO and LUMO energy level the electron density is...

01 January 1970 1,741 0 View

Best pre-treatment procedure for Nickel Foam cleaning and after that how to activate Ni foam (from Ni zero state to Ni2+) for MOF growth?

Dear All, Currently i am facing a problem in Pre-treatment of nickel foam to remove surface oxides and other residues also after that i want to properly activate the nickel foam like creating...

01 January 1970 8,104 0 View