Adequate characterization of two-dimensional (2D) materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as density functional theory, are often computationally extremely expensive f...
M. L. Pereira, M. G. E. da Luz, P. Cesana et al.· Journal of Chemical Theory a...· 0 citations
Superatoms are clusters with physical or chemical properties that bear certain similarities to atoms. We calculated equilibrium geometries and properties using spin-polarized density functional theory (DFT) within the generalized gradient approximation (PBE). We also performed Ab Initio Molecular Dynamics (AIMD) simula...
Anirudh Krishnadas, João Marcos Tomaz Palheta, Jonathan Bekele Mekonnen et al.· Journal of Physical Chemistr...· 0 citations
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