Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters
Density functional theory calculations have been carried out to investigate the effect of the atomic under-coordination on the bond contraction, lattice strain, and electron configuration of Cuboctahedral and Marks decahedral structures of silver and copper nanoclusters. Our calculated results are c...
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sg-ntu-dr.10356-1066742019-12-06T22:16:01Z Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters Ahmadi, Shideh Zhang, Xi Gong, Yinyan Sun, Chang Qing Banerji, Natalie Hayes, Sophia C. Silva, Carlos School of Electrical and Electronic Engineering SPIE 9165, Physical Chemistry of Interfaces and Nanomaterials XIII DRNTU::Engineering::Materials::Nanostructured materials Density functional theory calculations have been carried out to investigate the effect of the atomic under-coordination on the bond contraction, lattice strain, and electron configuration of Cuboctahedral and Marks decahedral structures of silver and copper nanoclusters. Our calculated results are consistent in trend with experimental measurements including extended X-ray-absorption fine structure (EXAFS), scanning tunneling microscope/spectroscopy (STM/S), X-ray photoelectron spectroscopy (XPS), and ultraviolet photoelectron spectra (UPS). This agreement approved the prognostications made on the bond-order-length-strength (BOLS) correlation and nonbonding electron polarization (NEP), suggesting that atomic under-coordination at the surface of nanoclusters cause bond contraction, which then leads to lattice strain, charge densification, core electron entrapment, as well as polarization of valence charge. The results of this work will contribute to the understanding of the intriguing properties of Ag and Cu nanoclusters. Published version 2015-02-26T08:03:38Z 2019-12-06T22:16:01Z 2015-02-26T08:03:38Z 2019-12-06T22:16:01Z 2014 2014 Conference Paper Ahmadi, S., Zhang, X., Gong, Y., & Sun, C. Q. (2014). Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters. Proceedings of SPIE 9165, Physical Chemistry of Interfaces and Nanomaterials XIII, 9165. https://hdl.handle.net/10356/106674 http://hdl.handle.net/10220/25122 http://dx.doi.org/10.1117/12.2059745 en © 2014 Society of Photo-optical Instrumentation Engineers. This paper was published in Proceedings of SPIE 9165, Physical Chemistry of Interfaces and Nanomaterials XIII and is made available as an electronic reprint (preprint) with permission of Society of Photo-optical Instrumentation Engineers. The paper can be found at the following official DOI: [http://dx.doi.org/10.1117/12.2059745]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. application/pdf |
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DRNTU::Engineering::Materials::Nanostructured materials Ahmadi, Shideh Zhang, Xi Gong, Yinyan Sun, Chang Qing Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters |
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Density functional theory calculations have been carried out to investigate the effect of the atomic under-coordination on the bond contraction, lattice strain, and electron configuration of Cuboctahedral and Marks decahedral structures of silver and copper nanoclusters. Our calculated results are consistent in trend with experimental measurements including extended X-ray-absorption fine structure (EXAFS), scanning tunneling microscope/spectroscopy (STM/S), X-ray photoelectron spectroscopy (XPS), and ultraviolet photoelectron spectra (UPS). This agreement approved the prognostications made on the bond-order-length-strength (BOLS) correlation and nonbonding electron polarization (NEP), suggesting that atomic under-coordination at the surface of nanoclusters cause bond contraction, which then leads to lattice strain, charge densification, core electron entrapment, as well as polarization of valence charge. The results of this work will contribute to the understanding of the intriguing properties of Ag and Cu nanoclusters. |
author2 |
Banerji, Natalie |
author_facet |
Banerji, Natalie Ahmadi, Shideh Zhang, Xi Gong, Yinyan Sun, Chang Qing |
format |
Conference or Workshop Item |
author |
Ahmadi, Shideh Zhang, Xi Gong, Yinyan Sun, Chang Qing |
author_sort |
Ahmadi, Shideh |
title |
Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters |
title_short |
Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters |
title_full |
Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters |
title_fullStr |
Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters |
title_full_unstemmed |
Effect of atomic under-coordination on the properties of Ag and Cu nanoclusters |
title_sort |
effect of atomic under-coordination on the properties of ag and cu nanoclusters |
publishDate |
2015 |
url |
https://hdl.handle.net/10356/106674 http://hdl.handle.net/10220/25122 http://dx.doi.org/10.1117/12.2059745 |
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