Messages

1

General Questions and Answers / How to overcome overlapping atoms in structure of Mxene Ti2CO2

« on: June 5, 2022, 05:19 »

Hi all,

My name is Amirah, a new user to this software. Before this, I have asked a question regarding this issue but no reply. I really hope someone could please help me through this. I have designed 2 structures which are Ti-C (Armchair edge) and C-O (Armchair edge) as shown in the attachments below. I am trying to built Mxene nanoribbon, Ti2CO2, however the system cannot simulate the structure due to overlapping issue. Referring to the attachments below, the system said that some atoms are overlap and I need help from the expert to solve this so that I can come out with the bandstructure. In other words, how to merge 2 structures into 1 structure or is there have any other ways to built Ti2CO2?

2

General Questions and Answers / MXene Nanoribbon

« on: January 2, 2022, 17:20 »

Hi Sir,

I am going to design structure of ID Mxene nanoribbon, Ti2CO2. But, I have some difficulties to use the QuantumATK since I am very new with this software. I also have refer a paper that use QuantumATK as well (Title and DOI of paper written below). So, regarding with this issue I have some questions to ask and hopefully someone can help me to continue the next step.

Title: Electronic and Transport Properties of Ti2CO2 MXene Nanoribbons
DOI:  10.1021/acs.jpcc.6b06426

The questions:

1. My step to design the structure of Ti2CO2 -> file -> add -> plugin -> nanoribbon -> chemical properties (I choose titanium and carbon from periodic table, but I don't know how to attach or include the Oxygen into the structure) So how should I put the Oxygen atom?

2. Next is about the bond length of Ti2CO2. What value should I take? Can I just use the default value from QuantumATK?