Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating
Juarez Mosqueda, R., Malola, S., & Häkkinen, H. (2019). Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating. European Physical Journal D, 73(3), Article 62. https://doi.org/10.1140/epjd/e2019-90441-5
Julkaistu sarjassa
European Physical Journal DPäivämäärä
2019Tekijänoikeudet
© The Author(s) 2019
Despite the great success in achieving monodispersity for a great number of monolayer-protected clusters, to date little is known about the dynamics of these ultra-small metal systems, their decomposition mechanisms, and the energy that separates their structural isomers. In this work, we use density functional theory (DFT) to calculate and compare the ground state energy and the Born-Oppenheimer molecular dynamics of two well-known Au 38 (SCH 2 CH 2 Ph) 24 nanocluster isomers. The aim is to shed light on the energy difference between the two clusters isomers and analyze their decomposition mechanisms triggered by high temperatures. The results demonstrate that the energy that separates the two isomers is of the same order of magnitude as the energy difference between the fcc and hcp phases of bulk gold reported earlier. Moreover, the MD simulations show disordering and eventual fragmentation of the cluster structures at high temperature which seem to proceed via spontaneous formation of Au x (SR) y polymeric chains. Hence, these results greatly contribute to understanding the possible decomposition mechanism, stability and robustness of existing and new monolayer-protected clusters.
...
Julkaisija
SpringerISSN Hae Julkaisufoorumista
1434-6060Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/28960174
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Rahoittaja(t)
Suomen AkatemiaRahoitusohjelmat(t)
Akatemiaprofessorin tutkimuskulut, SALisätietoja rahoituksesta
Open access funding provided by University of Jyväskylä (JYU). This work is supported by the Academy of Finland (Project 294217 and H.H. Academy Professorship). The computational resources were provided by CSC-the Finnish IT Center for Science in Espoo, Finland. We thank Satu Mustalahti for useful discussions.Lisenssi
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Elucidating the ligand shell structure and dynamics of Au683MBA32 gold nanocluster using molecular dynamics simulations
Lautala, Saara (2017)Synthesising novel gold nanoparticles and -clusters can be often easier than characterising them, and after experimental analysis many options for the possible molecular formula of the cluster may remain as equally valid ... -
What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au25 Nanocluster?
Monti, Marta; Matus, María Francisca; Malola, Sami; Fortunelli, Alessandro; Aschi, Massimiliano; Stener, Mauro; Häkkinen, Hannu (American Chemical Society (ACS), 2023)The water-soluble glutathione-protected [Au25(GSH)18]−1 nanocluster was investigated by integrating several methodologies such as molecular dynamics simulations, essential dynamics analysis, and state-of-the-art time-dependent ... -
Controlling Exciton Propagation in Organic Crystals through Strong Coupling to Plasmonic Nanoparticle Arrays
Berghuis, Anton Matthijs; Tichauer, Ruth H.; de Jong, Lianne M. A.; Sokolovskii, Ilia; Bai, Ping; Ramezani, Mohammad; Murai, Shunsuke; Groenhof, Gerrit; Gómez Rivas, Jaime (American Chemical Society, 2022)Exciton transport in most organic materials is based on an incoherent hopping process between neighboring molecules. This process is very slow, setting a limit to the performance of organic optoelectronic devices. In this ... -
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
Järvinen, Teemu; Lundell, Jan; Dopieralski, Przemysław (Springer, 2018)In this article, we present results from ab initio molecular dynamics simulation of overtone excitation in formic acid monomer and its water complex in the gas phase. For the monomer, a conformation change is observed ... -
Multi-scale dynamics simulations of molecular polaritons : the effect of multiple cavity modes on polariton relaxation
Tichauer, Ruth H.; Feist, Johannes; Groenhof, Gerrit (AIP Publishing, 2021)Coupling molecules to the confined light modes of an optical cavity is showing great promise for manipulating chemical reactions. However, to fully exploit this principle and use cavities as a new tool for controlling ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.