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exercise:dye_tio [2014/04/10 20:23] – oschuettexercises:2014_ethz_mmm:dye_tio [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 In this exercise you will compare two possible binding modes of acetic acid to anatase TiO$_2$. Acetic acid contains the carboxylic group. It is commonly used in [[wp>Dye-sensitized_solar_cell|Dye-Sensitized Solar Cells]] as an anchoring moiety to bind light harvesting dyes to semi-conducting substrates. We will therefore use acetic acid as a model of the more complex dye molecules, as done in this paper: [[doi>10.1021/jp4117563]] In this exercise you will compare two possible binding modes of acetic acid to anatase TiO$_2$. Acetic acid contains the carboxylic group. It is commonly used in [[wp>Dye-sensitized_solar_cell|Dye-Sensitized Solar Cells]] as an anchoring moiety to bind light harvesting dyes to semi-conducting substrates. We will therefore use acetic acid as a model of the more complex dye molecules, as done in this paper: [[doi>10.1021/jp4117563]]
  
-{{ :exercise:dye2.png?600 |}}+{{ dye2.png?600 |}}
  
 ===== 1. Task: Familiarize yourself  ===== ===== 1. Task: Familiarize yourself  =====
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 What you get should look similar to this:  What you get should look similar to this: 
-{{ :exercise:dye_tio_bonding_density.png?300 |}}+{{ dye_tio_bonding_density.png?300 |}}
  
 ===== 3. Task: Bonding energies  ===== ===== 3. Task: Bonding energies  =====
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 <note important> <note important>
 You can not reuse the energy values for the lone sub-systems from the previous task. Since the unbound subsystems might relax into a different geometry, they have to be geometry optimized first. This has been covered in a  You can not reuse the energy values for the lone sub-systems from the previous task. Since the unbound subsystems might relax into a different geometry, they have to be geometry optimized first. This has been covered in a 
-[[exercise:geometry_optimization|previous exercise]].+[[geometry_optimization|previous exercise]].
 </note> </note>
  
exercises/2014_ethz_mmm/dye_tio.1397161382.txt.gz · Last modified: 2020/08/21 10:14 (external edit)