Magnetism in thiolated gold model junctions

• Main Authors: Dubecký, Matúš, Su, Haibin
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Engineering::Materials
• Online Access: https://hdl.handle.net/10356/99401; http://hdl.handle.net/10220/17162
• Institution: Nanyang Technological University

Three stable, neutral diradical model molecules with an even number of electrons, based on pairs of small thiolated Au clusters connected via Au–Au bonding, are studied within a broken symmetry unrestricted density functional theory involving a set of exchange-correlation functionals, including PBE,...