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Messages - Resear20

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1
Dear ATK users
Thank you for your reply
I checked the reference of forcefield and it is for nanoparticle: S. Kim, A. C. van Duin, and J. D. Kubicki, Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field, Journal of Materials Research, 28, p. 513, 2013.
I also used LCAO calculation and the result of optimization for TiO2 NP is the same as forcefield calculation.

Best regards

2
Dear Quantumatk users
I built a TiO2 nanoparticle like sphere from anatase phase using wurlff constructor. After that I optimized it using force field calculator. As a result, the optimized nanoparticle structure was completely distorted or deformed from the original structure.
               
My question, if there is any option that can reduce this distortion.
Because, I found in many published papers that the optimized structure of TiO2 NP is not distorted like I obtained.
Thank you for your help


3
General Questions and Answers / Absorption coefficient
« on: March 21, 2021, 13:14 »
Dear Users,

I would like to know if we can calculate the absorption coefficient spectrum of molecule by using quantumATK code.

Thank you for your help

Regards

4
I am sorry but I don't agree with you.

I used the same space group P-6m2 for BN 1*1 and BN 6*6

I calculated the band structure using VASP code for the same structures. I obtained the VBM at K point for both structures.




5
Dear Users,

I calculated the Band structure of BN monolayer (hexagonal) for unit cell (2 atoms), I obtained the direct band gap at K point. after I calculated the band structure of BN (6 * 6)  monolayer (hexagonal) with (30 B and 30 N), I found the direct band gap at Gamma point. Please, could explain me why I obtain this difference?

thank you for your help 

6
General Questions and Answers / geometry optimize section
« on: November 24, 2020, 09:14 »
Dear Users
Could explain me the meaning of
Fix lattice vectors,
fix bravais lattice type and
fix volume
thank you

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