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Issue 29, 2013
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The structural and electronic properties of tubular gold clusters with a spinal support

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Abstract

Scalar relativistic density functional theory (DFT) is used to investigate the structural and electronic properties of an endohedrally doped hollow tube of gold with a hexagonal cross-section, XMAuN (X = Si, Al and Au, M = 3, 6, 9 and N = 24, 42, 60). Only Si as a dopant can be encapsulated to provide a stable backbone to the parent tubular AuN whereas structures containing an Al or Au backbone are distorted into non-cage like structures as the size increases. The dopant atoms increase the electron density around the Fermi level and shift the d-energy levels to deeper energy levels, thus reducing the HOMO–LUMO gap of the AuN tube. The effect is more pronounced in the Si doped AuN than the Al or Au doped AuN tubes. The Si9Au60 structure, though stable, shows a slight bending which can be corrected by removing one Si atom from the backbone which provides it with the correct amount of space. It can be concluded that Si and Al atoms can form long chains within the Au nanotube if a gap is present after every 4–6 layers of Au atoms to accommodate the size mismatch between the Si–Si and Al–Al bonds and the Au layers. Si doping within the AuN tube is more compatible than Al doping, as confirmed by Mulliken charge analysis.

Graphical abstract: The structural and electronic properties of tubular gold clusters with a spinal support

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Publication details

The article was received on 25 Mar 2013, accepted on 21 May 2013 and first published on 19 Jun 2013


Article type: Paper
DOI: 10.1039/C3CP51259B
Phys. Chem. Chem. Phys., 2013,15, 12340-12347

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    The structural and electronic properties of tubular gold clusters with a spinal support

    Priyanka and K. Dharamvir, Phys. Chem. Chem. Phys., 2013, 15, 12340
    DOI: 10.1039/C3CP51259B

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