High chemisorption abilities of hydrogen and oxygen on ultrasmall iron clusters: A first-principles study
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.05.045
Abstract: Abstract The interactions between atoms and small metal clusters are of great significance in the exploration of novel bonding mechanism. We present the strong chemisorption abilities of ultrasmall iron clusters interacting with large numbers of… read more here.
Keywords: hydrogen oxygen; ultrasmall iron; chemisorption abilities; iron clusters ... See more keywords
Assessment of Simultaneous Global Optimization of Geometry and Total Spin of Small Iron Clusters.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01157
Abstract: In this work, simultaneous global optimization of geometry and total spin of small iron clusters Fen (3 ≤ n ≤ 40) is assessed using Simulated Annealing (SA) simulations with forces calculated at the DFT-based Tight-Binding… read more here.
Keywords: total spin; simultaneous global; iron clusters; geometry ... See more keywords
Iron Clusters Embedded in Graphene Nanocavities: Heat-Induced Structural Evolution and Catalytic C–C Bond Breaking
Sign Up to like & getrecommendations! Published in 2018 at "ACS Applied Nano Materials"
DOI: 10.1021/acsanm.8b02104
Abstract: Metal nanoclusters can be anchored at defective sites of graphene sheets to strengthen their thermal stability for potential device applications. A previous transmission electron microscopy (TEM) experimental study on the morphology change of an ultrafine… read more here.
Keywords: graphene; graphene nanocavity; clusters embedded; embedded graphene ... See more keywords