How do atomic layers affect hydrogen adsorption energies on the Al(111) surface?

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SUMMARY

This discussion focuses on the impact of atomic layers on hydrogen adsorption energies on the Al(111) surface. The user is employing Dacapo with Python to calculate adsorption energies for hydrogen atoms at high symmetry sites. It is established that the surface energy oscillates with the number of atomic layers, particularly between 3 to 6 layers, due to the varying fraction of occupied surface states compared to bulk states. Consequently, the adsorption energy is also expected to oscillate in relation to the number of atomic layers.

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  • Understanding of Dacapo software for density functional theory calculations
  • Familiarity with Python programming for data analysis
  • Knowledge of surface energy concepts in solid-state physics
  • Basic principles of adsorption phenomena in materials science
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  • Research the relationship between surface energy and atomic layers in solid-state systems
  • Explore charge density plotting techniques in Dacapo
  • Investigate the role of surface states versus bulk states in adsorption processes
  • Learn about oscillatory behavior in surface energies and its implications for material properties
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Researchers and students in materials science, particularly those studying surface phenomena, adsorption processes, and computational modeling using Dacapo.

Hanlin
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Hi.

I'm trying to calculate the adsorption energies at all high symmetry sites on an Aluminium (111) surface (consisting of a few atomic layers). The adsorbates are hydrogen atoms. I make sure that one hydrogen atom per primitive surface cell is adsorbed (i.e. one monolayer of hydrogen atoms is adsorbed onto the surface). Now I'd like to understand how the number of atomic layers (which are all perpendicular to the (111) direction) affect the adsorption energy: will it increase/decrease with an increasing number of atomic layers? Is it possible to understand this by plotting the charge density variations on the surface? I am using Dacapo/python by the way. If you have the answer, could you help me?

Best Regards

Someone who could really use your wisdom.
 
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Hanlin,

Have you ever tried plotting surface-energy vs. number of layers. If so you will find that for between 3-6 (depending on the system) that surface energy oscillates with number of layers. This is due to there being a higher fraction of occupied "surface-states" compared to the "bulk-states" My guess is that since surface-energy oscillates so does the absorption energy.

Best Regards

modey3
 

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