Online simulations via nanoHUB: The O2 molecule and spin

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Presentation transcript:

Online simulations via nanoHUB: The O2 molecule and spin In this tutorial: Setup DFT simulation for an oxygen molecule (O2) Minimize energy to find equilibrium structure Compare spin 1 and 0 states, quantify exchange energy Nicolas Onofrio and Ale Strachan strachan@purdue.edu School of Materials Engineering & Birck Nanotechnology Center Purdue University West Lafayette, Indiana USA © Alejandro Strachan – Online simulations: electronic structure of oxygen

STEP 1: launch the ORCAtool From your My dashboard page launch ORCAtool From All Tools find: orca Launch tool by clicking on: OR open the tool’s main page and launch the tool by clicking on: © Alejandro Strachan – Online simulations: electronic structure of oxygen

STEP 2: setup the basic input Start from the pre-built H2 molecule We will select a geometry optimization with the H2 molecule pre-build case and modify it Turn ON the advanced Options in order to have access to the simulation details © Alejandro Strachan – Online simulations: electronic structure of oxygen

STEP 3: setup the geometry and spin state From the Geometric Input tab Select Cartesian coordinates We have 2 Oxygen atoms separated by 1.3A For the Spin 1 (triplet): total spin S = 1, here you input the spin as 2*S + 1 = 3 For the Spin 0 (singlet): total spin S = 0, 2*S + 1 = 1 © Alejandro Strachan – Online simulations: electronic structure of oxygen

STEP 4: setup the simulation details and run! From the Energy Expression tab Select density functional theory method (DFT) with the exchange correlation potential B3LYP and the basis set SVP We ask the code to relax the atomic structure Click simulate And wait for the results (a minute or so) © Alejandro Strachan – Online simulations: electronic structure of oxygen

STEP 5: analyze total energy Select Total Converged Energy from the output drop-down menu The plot show the energy function of ionic steps The total energy is: -94216.3 kcal/mol OR from the Output Log, scroll down to the end you will find the total energy under FINAL SINGLE POINT ENERGY (Hartree) © Alejandro Strachan – Online simulations: electronic structure of oxygen

STEP 6: Assignment What is the energy difference between the spin 1 and spin 0 states? This is the so called exchange interaction. How large is this compared to a bond energy or the electron binding energy in hydrogen? Explain the physics behind the energy difference © Alejandro Strachan – The O2 molecule and spin