G5 Doctoral dissertation (article)
Analysis and applications of electronic structure in gold and silver nanoclusters (2019)

Kaappa, S. (2019). Analysis and applications of electronic structure in gold and silver nanoclusters [Doctoral dissertation]. Jyväskylän yliopisto. JYU dissertations, 120. http://urn.fi/URN:ISBN:978-951-39-7833-4

JYU authors or editors

Publication details

All authors or editors: Kaappa, Sami

eISBN: 978-951-39-7833-4

Journal or series: JYU dissertations

eISSN: 2489-9003

Publication year: 2019

Number in series: 120

Number of pages in the book: 1 verkkoaineisto (68 sivua, 56 sivua useina numerointijaksoina, 32 numeroimatonta sivua) :

Publisher: Jyväskylän yliopisto

Place of Publication: Jyväskylä

Publication country: Finland

Publication language: English

Persistent website address: http://urn.fi/URN:ISBN:978-951-39-7833-4

Publication open access: Openly available

Publication channel open access: Open Access channel


Gold and silver nanoclusters are understood as atomically precise particles that
consist of a metal core of more than 2 atoms that are usually protected and stabilized by a monolayer of organic molecules; these molecules are called ligands.
In this thesis, gold and silver nanoclusters are examined through their electronic
structure at the level of density functional theory. New analytical methods are
developed and applied by considering the symmetry of the clusters more thoroughly than before. Gold clusters incorporating a new type type of ligand, Nheterocyclic carbenes, are studied with computational methods to explain the experimental findings. The scanning tunnelling microscope image of a large ligandprotected, atomically precise silver cluster is analyzed with the help of density
functional theory and a pattern recognition algorithm that has been developed
for this study. The results and the new methods both produce a wider understanding of metal nanoclusters and pave the way for research of new types of
ligand-protected metal nanoclusters and their applications.

Keywords: nanoparticles; gold; silver; density functional theory; symmetry; nanoparticles; gold; silver; density functional theory; symmetry

Free keywords: nanoclusters; density functional theory; scanning tunnelling microscopy; N-heterocyclic carbenes

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2019

Last updated on 2022-24-11 at 22:17