Elucidating the Mystery of DNA-Templating Effects on a Silver Nanocluster
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Elucidating the Mystery of DNA-Templating Effects on a Silver Nanocluster. / Liasi, Zacharias; Hillers-bendtsen, Andreas Erbs; Jensen, Lasse; Mikkelsen, Kurt V.
I: The Journal of Physical Chemistry Letters, Bind 14, Nr. 25, 2023, s. 5727-5733.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Elucidating the Mystery of DNA-Templating Effects on a Silver Nanocluster
AU - Liasi, Zacharias
AU - Hillers-bendtsen, Andreas Erbs
AU - Jensen, Lasse
AU - Mikkelsen, Kurt V.
PY - 2023
Y1 - 2023
N2 - This presentation considers the effects that DNA-templating has on the optical properties of a 16-atom silver cluster. To accomplish this, hybrid quantum mechanical and molecular mechanical simulations of a Ag16-DNA complex have been carried out and compared with pure time-dependent density functional theory calculations of two Ag16 clusters in vacuum. The presented results show that the templating DNA polymers both red-shift the one-photon absorption of the silver cluster and increase its intensity. This occurs through a change in cluster shape prompted by the structural constraints of the DNA ligands combined with silver–DNA interactions. The overall charge of the cluster also contributes to the observed optical response, as oxidation of the cluster results in a simultaneous blue-shift of the one-photon absorption and a decrease in intensity. Additionally, the changes in shape and environment also lead to a blue-shift and enhancement of the two-photon absorption.
AB - This presentation considers the effects that DNA-templating has on the optical properties of a 16-atom silver cluster. To accomplish this, hybrid quantum mechanical and molecular mechanical simulations of a Ag16-DNA complex have been carried out and compared with pure time-dependent density functional theory calculations of two Ag16 clusters in vacuum. The presented results show that the templating DNA polymers both red-shift the one-photon absorption of the silver cluster and increase its intensity. This occurs through a change in cluster shape prompted by the structural constraints of the DNA ligands combined with silver–DNA interactions. The overall charge of the cluster also contributes to the observed optical response, as oxidation of the cluster results in a simultaneous blue-shift of the one-photon absorption and a decrease in intensity. Additionally, the changes in shape and environment also lead to a blue-shift and enhancement of the two-photon absorption.
U2 - 10.1021/acs.jpclett.3c00977
DO - 10.1021/acs.jpclett.3c00977
M3 - Journal article
C2 - 37318362
VL - 14
SP - 5727
EP - 5733
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 25
ER -
ID: 358429136