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The stability of small helical gold nanorods: A relativistic density functional study
Author(s) -
Liu XiaoJing,
Hamilton Ian,
Krawczyk Robert P.,
Schwerdtfeger Peter
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21980
Subject(s) - density functional theory , chemistry , atomic orbital , atom (system on chip) , dissociation (chemistry) , nanorod , molecular physics , homo/lumo , atomic physics , electronic structure , crystallography , computational chemistry , chemical physics , electron , materials science , nanotechnology , physics , molecule , quantum mechanics , organic chemistry , computer science , embedded system
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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012