The stability of free-standing germanane in oxygen: First-principles investigation
1 Strong-field and Ultrafast Photonics Lab, Institute of Laser Engineering, Beijing University of Technology Beijing 100124, China
2 College of Physics and Communication Electronics, Jiangxi Normal University - Nanchang 330022, China
Received: 7 January 2015
Accepted: 30 March 2015
The O2 dissociation and O2-dissociation–induced O atoms adsorption on free-standing germanane are studied by using first-principles calculations in this letter. In comparison to the extremely active silicene or silicane with energy barrier of 0.26 eV in oxygen, germanane is more stable than silicene or silicane from the kinetic point of view. Moreover, the most favorable adsorption of O atom on germanene is different to that on silicene or silicane, resulting in a strong OH-group on the germanane surface. Furthermore, the migration and desorption of O atoms are very difficult under room temperature in the O-adsorbed germanane, which is in favor of forming germoxene. The results provide convincing theoretical evidence to show that free-standing gemanane is relatively stable in oxygen,which is different to silicene essentially.
PACS: 73.22.-f – Electronic structure of nanoscale materials and related systems / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2015