title: Unraveling Special Structures and Properties of Gold-Covered Gold-Core Cage on Au33-42 Nanoparticles.
abstract: New low-energy atomic structures and properties of medium-size gold nanoparticles (Au33-42) are studied, where the atomic positions of gold atoms are obtained on the basis of the generic formulation of shell and core concept. Hollow cage, tube-like, double-layered flat, fcc-like, and close-packed configurations are predicted. Relativistic density functional theory optimization indicated that low-symmetry stuffed configurations are all lower in energy than the others. Further analysis of the optimized structures of Au33-42 nanoparticles shows that these gold cores are all four-atom tetrahedral structures and similar to each other; only the number and positions of gold atoms at the surface of gold core are different. Compared with structure and electronic properties, Au33-42 nanoparticles have different structure stabilities and chemical activities. But they are all hybridizations of sp and d electrons. The obtained information forms the basis for future chemisorption studies to unravel the catalytic effects of gold nanoparticles.
authors.affiliation: Department of Physics, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Li-Xia
authors.initials: LX
authors.lastname: Zhao
authors.affiliation: Department of Physics, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Meng
authors.initials: M
authors.lastname: Zhang
authors.affiliation: Department of Physics, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Hong-Yu
authors.initials: HY
authors.lastname: Zhang
authors.affiliation: Department of Physics, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: Xiao-Juan
authors.initials: XJ
authors.lastname: Feng
authors.affiliation: Department of Physics, East China University of Science and Technology , Shanghai 200237, China.
authors.forename: You-Hua
authors.initials: YH
authors.lastname: Luo