Messages

16

General Questions and Answers / Charge transfer

« on: November 24, 2021, 20:21 »

Hi Sir,

Im currently studying about GNR for gas sensor. I have difficulty in interpreting and calculate charge transfer from mulliken population result.

I really need help and i appreciate any advice regarding this. Thankyou

17

General Questions and Answers / Re: Adsorption energy

« on: November 18, 2021, 08:52 »

Thankyou dprai for the reply 

Is that mean i need to do manual calculation using the formula ? Im still not clear, do i need to do another separate simulation to get ( the total energy of host + total energy of the the gas ) ?

18

General Questions and Answers / Re: Adsorption energy

« on: November 18, 2021, 08:21 »

Hi dprai,

Im using latest version, S-2021.06.

19

General Questions and Answers / Re: Adsorption energy

« on: November 18, 2021, 03:58 »

Hi Sir,

I have include the counterpoise section and select the H2 gas adsorbent. Below is the attachment result of total energy i have obtained. Before that, i want to clarify, the adsorption energy is the total energy, right Sir ?  The total energy i get is still way too big, is it acceptable Sir ? Im confused. From the papers i have read, the adsorption energy is low.

Sir, i would greatly appreciate if you can give me some advice regarding this. Thankyou

20

General Questions and Answers / Re: Adsorption energy

« on: November 18, 2021, 02:29 »

Thankyou Sir for the reply. I will try it 

21

General Questions and Answers / Adsorption energy

« on: November 17, 2021, 05:17 »

Hi Sir,

I am currently studying about GNR gas sensor and i wanted to find the adsorption energy. I need advice and want to clarify the procedure.

Procedure:
1. i build my structure --> run calculator and optimize geometry.
2. i repeat the structure along c direction and attach the gas at one of the atom (let say H2 gas at carbon).
3. send to calculator, add bandstructure, dos and total energy. I use LDA, FHI for pseudopotential and doublezetapolarized for basis set.

Is the procedure above correct Sir ? and Sir, is it acceptable for the value of total energy if it is too big ?

22

General Questions and Answers / Barrier height

« on: November 8, 2021, 09:44 »

Hi Sir,

I am simulating a schottky diode based on graphene. I want to find the barrier height before and after substitutional doping. I would like to ask if the barrier height can be obtain without simulating the i-v characteristic like using hartree different potential ?

23

General Questions and Answers / Re: Log details not appear

« on: October 17, 2021, 12:11 »

Yes Sir. Im sure it running.

24

General Questions and Answers / Log details not appear

« on: October 15, 2021, 08:02 »

Hi Sir,

I have been running this simulation last Saturday on 9 October 2021. May i know why the details of the log didn't come out until now ? This is because I cannot keep track the progress of the simulation.
Thanks.

25

General Questions and Answers / What is the unit for effective mass ?

« on: October 9, 2021, 09:35 »

Hi everyone,

I need a confirmation, is there any unit measurement for effective mass ? or it does not carry any unit ? or the unit for effective mass is actually as below picture i have attached. I appreciate and thank you so much if anyone can reply this. 

26

General Questions and Answers / How to set bond length distance

« on: October 3, 2021, 15:54 »

Hi everyone,
I am trying to built carbon doped boron nitride nanoribbon, i am trying to set the bond length to a specific distance. For example I want to set bond length carbon to carbon to 1.42 A , B to N to 1.45 A, carbon to N to 1.32 A and B to carbon to 1.55 A. I appreciate if anyone can guide me on this.
Thank you