NDLI: Structural evolution study of 1−2 nm gold clusters

Content Provider	Springer Nature Link
Author	Beltrán, M. R. Suárez Raspopov, R. González, G.
Copyright Year	2011
Abstract	We have explored lowest energy minima structures of gold atom clusters both, charged and neutral (Au\hbox{ $_{n}^{\nu}$ }νn with n = 20, 28, 34, 38, 55, 75, 101, 146, 147, 192, 212 atoms and ν = 0, ±1). The structures have been obtained from first principles generalized gradient approximation, density functional theory (DFT) calculations based on norm-conserving pseudopotentials and numerical atomic basis sets. We have found two new disordered or defective isomers lower in energy than their ordered counterparts for n = 101, 147. The purpose of this work is to systematically study the difference between the electronic properties of the two lowest ordered and disordered isomers for each size. Our results agree with previous first principle calculations and with some recent experimental results (Au20 and Au101). For each case we report total energies, binding energies, ionization potentials, electron affinities, density of states, highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, Housdorff chirality measure index and their simulated image in a high resolution transmission electron microscopy (HRTEM). The calculated properties of the two low lying (ordered and disordered) isomers show clear differences as to be singled out in a suitable experimental setting. An extensive discussion on the evolution with size of the cohesive energy, the ionization potentials, the electron affinities, the HOMO-LUMO gaps and their index of chirality to determine the crossover between them is given.
Starting Page	411
Ending Page	420
Page Count	10
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	65
Issue Number	3
e-ISSN	14346079
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-11-22
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Quantum Physics Spectroscopy/Spectrometry Atomic, Molecular, Optical and Plasma Physics Nonlinear Dynamics Quantum Information Technology, Spintronics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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