QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: amirah on January 2, 2022, 17:20

Title: MXene Nanoribbon
Post by: amirah 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?