QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Shan on March 7, 2017, 14:22

Title: Calculating Quantum Capacitance
Post by: Shan on March 7, 2017, 14:22

How to calculate Quantum capacitance of a graphene sheet using ATK?
Can someone help me with this, plzz.

Thank you very much for your time.

Title: Re: Calculating Quantum Capacitance
Post by: Petr Khomyakov on March 7, 2017, 16:27

There is no standard feature in the ATK to do this kind of calculation. But I guess you may first calculate the density of states of a graphene sheet in the ATK to then get this capacitance in a post-processing manner.   

Title: Re: Calculating Quantum Capacitance
Post by: zh on March 8, 2017, 00:43

Yes, you are right.   
For example, the following papers estimated the quantum  capacitance from density of states:
J. Phys. Chem. C 2015, 119, 6464−6470
J. Phys. Chem. C 2014, 118, 4 − 15

Title: Re: Calculating Quantum Capacitance
Post by: Shan on March 8, 2017, 07:53

Thank you very much Dr. petr and Dr. Zh for the papers.
I will go through these papers and get back if there is any issue.

thank you.