NDLI: Structural Influence on Superatomic Orbitals of Typical Gold Nanostructure Building Blocks

Content Provider	Springer Nature Link
Author	Jiang, Wanrun Gao, Yang Xu, Dexuan Liu, Fang Wang, Zhigang
Copyright Year	2016
Abstract	We compared superatomic orbitals mainly contributed by 6s atomic orbitals among spherical core–shell cluster Au$_{13}$, hexagonal plane Au$_{7}$ and a (5,5) nanotube segment Au$_{35}$ through first-principles density functional theory calculations. The compatibility between geometry and orbital morphology influences both the presence and the energy level order of particular superatomic orbitals. Taking Au$_{13}$ as a reference, which possesses a regular configuration of 1S $^{2}$1P $^{6}$1D $^{5}$, the hexagonal Au$_{7}$ in 1S $^{2}$1P $^{4}$1D $^{1}$ lacks the 1P occupied superatomic orbital which is distributed out of the structural plane. Different from the nearly degenerated five occupied 1D orbitals in Au$_{13}$, Au$_{35}$ in 1S $^{2}$1P $^{6}$1D $^{10}$1F $^{10}$1G $^{6}$1H $^{1}$ shows energy separations over 4.0 eV between split 1D regions and 1F regions according to the preference of tubular geometry to different orbital morphologies. The structural reliance of the electronic structure revealed by these typical building blocks might be informative for bottom-up design and fabrication of nanoscale devices based on a gold nanostructure and contributes to the variety and operability of nanoscale materials.
Starting Page	3938
Ending Page	3941
Page Count	4
File Format	PDF
ISSN	03615235
Journal	Journal of Electronic Materials
Volume Number	46
Issue Number	7
e-ISSN	1543186X
Language	English
Publisher	Springer US
Publisher Date	2016-10-13
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Gold nanostructure superatomic orbital electronic structure building block first-principles Optical and Electronic Materials Characterization and Evaluation of Materials Electronics and Microelectronics, Instrumentation Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Electronic, Optical and Magnetic Materials Condensed Matter Physics Electrical and Electronic Engineering

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