DFT and TB study of the geometry of hydrogen adsorbed on graphynes.
Lee H, Koo J, Capone M, Kwon Y, Lee H.
Lee H, et al. Among authors: koo j.
J Phys Condens Matter. 2014 Sep 24;26(38):385301. doi: 10.1088/0953-8984/26/38/385301. Epub 2014 Sep 4.
J Phys Condens Matter. 2014.
PMID: 25185708
The band gaps are significantly tuned as the hopping varies, except in alpha-graphyne, in agreement with the result of our previous DFT study (Koo J et al 2013 J. Phys. Chem. C 117 11960). Our model can be used to describe the geometry and electronic properti …
The band gaps are significantly tuned as the hopping varies, except in alpha-graphyne, in agreement with the result of our previous DFT stud …