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Technical Report CMS-TR-20190929


Title Adsorption of Na atom on mono-layer gallenene
Author/s Mohammad Ubaid
Department of Physics, Jamia Millia Islamia, New Delhi-110025, India
A. Aziz
Department of Physics, Jamia Millia Islamia, New Delhi-110025, India
Bhalchandra S. Pujari
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India
Abstract Gallenene (Ga100), a Ga-based 2D material, is a new member of nanomaterial family. Based on the density functional theory (DFT), we studied the adsorption energy, geometry, charge analysis and electronic structure of Na adatom on mono-layer Ga100. Na is an s valence alkali metal. We find the Na atom invoke an affluent diversity of structural, energetic and electronic properties. Our work demonstrates that Ga100 forms the strong bonds with Na atom. The adsorption energy of Na atom on Ga100 is more than on graphene. These results indicate that Na adsorbed Ga100 can be a promising material in the 2D family.
Keywords Nanomaterials, Density functional theory, 2D materials, gallenene
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Citing This Document Mohammad Ubaid, A. Aziz, and Bhalchandra S. Pujari, Adsorption of Na atom on mono-layer gallenene. Technical Report CMS-TR-20190929 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2019); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc.
Contact bspujari@cms.unipune.ac.in
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