ZnO crystal structure with 16 atoms ?

More Amrish Sharma's questions See All

Regarding Band gap calculation in siesta ?

Heloo All, I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature....

10 November 2019 547 3 View

How to calculate spin multiplicity in siesta ?

Dear All.... I want to calculate the spin multiplicity of the hybrid carbon nano structure. My complex contains 220 carbon atoms and 36 hydrogen atoms. please suggest me how can i calculate the...

09 October 2019 4,927 1 View

Why AB stacked bilayer graphene is more stable than AA stacked ?

I want to know, how the stacking arrangement of graphene affect its stability ?

05 June 2019 1,399 3 View

COMPUTATIONAL FACILITY ?

HII ALL, I WANT TO KNOW ABOUT CENTRALIZED COMPUTATIONAL FACILITIES IN INDIA. WHAT ARE THE INSTITUTES OR AGENCIES FROM WHERE WE GET ACCESS TO USE COMPUTATIONAL RESOURCES.?

11 December 2016 3,562 0 View

Computational time in SIESTA code ?

hii all. I want to ask a question. on my previous calculations with 200 atoms in siesta code i have stabilize different parameters like mesh, energy shift etc. Now i want to use those parameters...

07 August 2016 8,969 2 View

Mesh cutt off and energy shift parameters in siesta ?

hii all i have a question in my mind, i am working using siesta code. now i want to shift on another job, how can i set the parameters like mesh or energy shift on the present job which i used for...

06 July 2016 1,856 1 View

Mesh cutoff and Energy Shift parameters in SIESTA code ?

I everyone, one question always struck in my mind what is the physical significance and actual meaning of two terms used in "SIESTA" code called Mesh cut off and Energy shift parameter. ? How can...

04 May 2016 3,682 0 View

How can i use vander wall interaction parameter in input file for siesta code ?

i want to find out interaction strength between two carbon atoms . can anybody explain how can i put vander wall interaction parameter in .fdf file in siesta code ? and what will be its output ?

03 April 2016 1,049 1 View

Can anybody explain how binding energy explains the stability of any complex ?

how binding energy explain the stability of complex ?

02 March 2016 6,223 8 View

Can anybody have an idea about C40 fullerene ? is C40 fullerene experimentally exsist ?

is C40 fullerene experimentally exsist ? and what are its parameteres like band gap, binding energy?

02 March 2016 4,763 1 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

How to understand this crystallographic phenomenon of low temperature crystals in zeolite?

During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...

06 August 2024 726 3 View

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

Binder for ZnO nanoparticles in graphite paste electrode?

I have been using paraffin, but the deposited ZnO still detach from electrode. What is the best binder to modify graphite paste electrode with ZnO nanoparticles?

03 August 2024 4,624 3 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

Why Powder XRD is performed after cruhsing a crystal if Single Crystal XRD analysis of the same crystal has been performed already ?

What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?

30 July 2024 6,261 4 View

How to do pca analysis of c-alpha atom of the protein?

i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...

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Sanjiv K. Jha

Amrish,

Have you tried looking at the website of materials project https://materialsproject.org?

Amrish Sharma

yes sanjiv i have tried it but unable to get structure....can u know any other source ?

I double checked in the material project website, and can see that this structure exists in the database. First make sure which space group you are looking, and select the appropriate one.

Good luck !