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- Title
First Principles Study of Structural and Electronic Properties of Pentagonal and Hexagonal Noble Metal Nanowires.
- Authors
Fu, Zhi-Jian; Jia, Li-Jun; Xia, Ji-Hong; Ruan, Hai-Bo; Tang, Ke; Pu, Yong; Zeng, Zhao-Yi; Tang, Dian-Yong; Kong, Bo; Chen, Qi-Feng
- Abstract
The equilibrium structure and electronic properties of four ultrathin free-standing pentagonal and hexagonal noble metal nanowires, that is, copper nanowires (CuNWs), silver nanowires (AgNWs), gold nanowires (AuNWs) and platinum nanowires (PtNWs), have been studied comprehensively by adopting a first-principles simulation based on the density-functional theory. The staggered topologies are more stable than the eclipsed ones by analyzing the bonding energy. The staggered ones with a linear atom chain in the center of the pentagonal or hexagons topologies are the preferred structures for CuNWs and AgNWs, but the staggered ones without a linear atom chain in the center of the pentagon or hexagon are the preferred structures for AuNWs and PtNWs due to the increasing core-core repulsions. The calculated electronic band structures and density of states present that all the noble metal nanowires are metallic. The projected densities of states (PDOS) of dominant d-states and the charge density show that the narrower d-state moved to the Fermi energy and metallic bonding character for all the noble metal nanowires. The structure of ultrathin free-standing pentagonal gold nanowires (AuNWs) is obtained by first-principles calculations. The charge density of AuNWs is different from that of the bulk gold. The projected densities of states of dominant d-state show the narrower d-state moved to the Fermi energy, and it is noted that the atoms whose position of the center of the d-state is close to the Fermi level are expected to be chemically active.
- Subjects
ELECTRIC properties of nanowires; PRECIOUS metals; COPPER; GOLD nanoparticles; PLATINUM nanowires; HEXAGONS
- Publication
NANO, 2016, Vol 11, Issue 6, p-1
- ISSN
1793-2920
- Publication type
Article
- DOI
10.1142/S1793292016500697