The ground-state Hamiltonian and optimized geometry of each molecule was obtained using the density functional theory code SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) (32). The local density approximation exchange correlation functional was used along with double zeta-polarized (DZP) basis sets and norm-conserving pseudo-potentials. The real space grid is defined by a plane-wave cutoff of 185 rydberg. The geometry optimization was carried out to a force tolerance of 0.01 eV/Å. This process was repeated for a unit cell with the molecule between gold and graphene electrodes, where the optimized distance between graphene and the thiol anchor group was found to be 2.9 Å.

Note: The content above has been extracted from a research article, so it may not display correctly.



Q&A
Please log in to submit your questions online.
Your question will be posted on the Bio-101 website. We will send your questions to the authors of this protocol and Bio-protocol community members who are experienced with this method. you will be informed using the email address associated with your Bio-protocol account.



We use cookies on this site to enhance your user experience. By using our website, you are agreeing to allow the storage of cookies on your computer.