Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 14, 2020
Previous Article Next Article

Hydrogen adsorption on two-dimensional germanene and its structural defects: an ab initio investigation

Author affiliations

Abstract

Herein, the adsorption of hydrogen on pristine germanene was studied using ab initio calculations. By performing a converged density functional theory calculation, we have found the nearly degenerate nature of hydrogen at the top sites HT1 and HT2, among which HT1 is the most stable site. The adsorption of a hydrogen atom on germanene led to local structural changes in germanene. To the best of our knowledge, this is the first study on the investigation of the localized surface curvature and zero-point energy of hydrogen for 2D germanene. Moreover, we demonstrated the properties of germanene defects via the four obtained defects: the Stone–Wales (55-77), divacancy (77-555-6), divacancy (555-7), and pentagon–heptagon linear (5-7) defect. The lowest formation energy of the pentagon–heptagon linear defect is shown for the first time in this study.

Graphical abstract: Hydrogen adsorption on two-dimensional germanene and its structural defects: an ab initio investigation

Back to tab navigation

Article information


Submitted
02 Jan 2020
Accepted
03 Mar 2020
First published
04 Mar 2020

Phys. Chem. Chem. Phys., 2020,22, 7210-7217
Article type
Paper

Hydrogen adsorption on two-dimensional germanene and its structural defects: an ab initio investigation

T. Thi Thu Hanh, N. Minh Phi and N. Van Hoa, Phys. Chem. Chem. Phys., 2020, 22, 7210
DOI: 10.1039/D0CP00016G

Social activity

Search articles by author

Spotlight

Advertisements