The stability of small helical gold nanorods a relativistic density functional study

The stability of small helical gold nanorods : a relativistic density functional study

Copyright © 2011 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 33(2012), 3 vom: 30. Jan., Seite 311-8
1. Verfasser: Liu, Xiao-Jing (VerfasserIn)
Weitere Verfasser: Hamilton, Ian, Krawczyk, Robert P, Schwerdtfeger, Peter
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2012
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:Copyright © 2011 Wiley Periodicals, Inc.
Multistrand 7-1 helical Au(24), Au(32), and Au(40) structures with three, four, and five gold atoms in the central strand and 21, 28, and 35 gold atoms in the coaxial tube are investigated using relativistic density functional theory. We demonstrate that these helical gold nanorods are stable structures with a rather large HOMO-LUMO gap, a large binding energy per atom, a very large vertical dissociation energy, and an extremely large electron affinity. On the basis of the atomic charges and the nature of the frontier orbitals, they are also expected to have strong selective reactivity toward electrophiles and nucleophiles. Furthermore, we show that these helical Au(n) structures and, in particular, the helical Au(40) structure are competitive energetically and chemically with respect to alternate cage and compact Au(n) structures. We consider two fragmentations of the helical Au(40) structure and perform a density of states analysis to examine both charge transfer and electronic polarization
Beschreibung:Date Completed 03.04.2012
Date Revised 15.12.2011
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21980