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exercises:2014_ethz_mmm:dye_tio

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exercises:2014_ethz_mmm:dye_tio [2014/10/15 12:39]
oschuett exercise:dye_tio renamed to exercise:2014_ethz_mmm:dye_tio
exercises:2014_ethz_mmm:dye_tio [2014/10/15 13:32] (current)
oschuett
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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.txt ยท Last modified: 2014/10/15 13:32 by oschuett