Title:	Hybrid funtional calculations of MXene
DNr:	SNIC 2016/1-127
Project Type:	SNIC Medium Compute
Principal Investigator:	Martin Magnuson <martin.magnuson@liu.se>
Affiliation:	Linköpings universitet
Duration:	2016-04-01 – 2017-04-01
Classification:	10304
Homepage:	https://people.ifm.liu.se/marma/
Keywords:

Abstract

In this project, relaxations and SCF calculations using VASP and Wien2k are made for the novel 2D materials called MXene with different types of termination groups, including -O, -OH and -F. The calculations are compared to existing experimental data produced in fruitful collaboration with PhD student Joseph Halim, Drexel University, Philadelphia with a dissertation planned at IFM during the fall 2016.