Adsorption and Growth of Organic Materials on Metal Surfaces
- Univ. of Central Florida, Orlando, FL (United States); University of Central Florida
This work investigated extensively the role of van der Waals (vdWs) interactions, when incorporated self-consistently into density functional theory (DFT). The investigations follow two avenues: 1) screening of several vdWs schemes at the generalized gradient approximation (GGA), using adsorption of small and large organic molecules on a variety of metal surfaces; and 2) simulating the adsorption of 2D materials such as silicene and phosphorene on metal surfaces. This second avenue is done in connection were subject of experimental investigations. These investigations led us to the conclusion that, if the inclusion of the vdWs interactions improved the nature of the adsorption and brought some excellent agreements with the experimental observations of the adsorption geometries, there is still a lot to do when it comes to the changes to the electronic structure upon adsorption.
- Research Organization:
- Univ. of Central Florida, Orlando, FL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
- DOE Contract Number:
- SC0007045; SC0007045
- OSTI ID:
- 1896797
- Report Number(s):
- DOE-UCF-Kara
- Country of Publication:
- United States
- Language:
- English
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