Absorption of Pt clusters and the induced magnetic properties of graphene

• Published in: Journal of physics. Condensed matter Vol. 22; no. 31; p. 316005
• Main Authors: Dai, Xian-Qi, Tang, Ya-Nan, Zhao, Jian-Hua, Dai, Ya-Wei
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 11.08.2010; Institute of Physics
• Subjects: Atomic structure; Clusters; Condensed matter; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Energy of formation; Exact sciences and technology; Fermi surfaces; Graphene; Impurity and defect levels; energy states of adsorbed species; Magnetic properties; Magnetic properties and materials; Magnetic properties of nanostructures; Physics; Platinum; Surface and interface electron states; Total energy; Strong interactions; Surface electron state; Magnetic moments; Interatomic interaction; Coverage rate; Absorption; Fermi level; Graphene; Platinum; Transition elements; Heat of formation; Atomic clusters; Magnetic properties
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/22/31/316005

First-principles total energy calculations are performed to investigate the formation and structures of Pt clusters on graphene. It is found that the formation energy of Pt on graphene increases with increasing Pt coverage. The structures of the absorbed Pt are that it is at the bridge site for a single Pt atom absorption, but form a dimerized cluster when two atoms are absorbed on graphene. For three- and four-Pt-atom absorption, linear and tetrahedral structures form, respectively, and the three-dimensional tetrahedral Pt(4) cluster is most stable in all the configurations investigated. There is a strong interatomic interaction among Pt atoms and so they tend to form clusters. While no magnetic behavior is expected after a single Pt atom is absorbed on graphene, the absorption of tetrahedral Pt(4) leads to Fermi level shifting to the valence band and the spin waves of C atoms in graphene become asymmetric and so they exhibit magnetism. The magnetic properties can thus be tuned by Pt absorption on graphene. The ultimate aim is to apply it in catalytic activity and electronic devices.