Nature of Binding in Planar Halogen-Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F19%3A10425413" target="_blank" >RIV/00216208:11320/19:10425413 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/19:00509523 RIV/61388963:_____/19:00509523 RIV/61989592:15310/19:73595926

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=CdnGrS_xWi" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=CdnGrS_xWi</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.8b09631" target="_blank" >10.1021/acs.jpcc.8b09631</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Nature of Binding in Planar Halogen-Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy

Popis výsledku v původním jazyce

High-resolution scanning probe imaging of molecular structures on surfaces with functionalized tips provided the unprecedented spatial resolution. However, the origin of sharp intermolecular features often presented in high-resolution images of molecular assemblies is still under intensive debate. Originally, such features were considered as a direct observation of weak noncovalent bonds between molecules. Nevertheless, this interpretation was challenged and ascribed to an experimental artifact. To address this long-standing controversy, we provided theoretical analysis of intermolecular interaction and high-resolution imaging of halogen-substituted benzene assemblies deposited on metallic substrates, which were extensively studied experimentally. First, we show that formation of molecular assemblies made of C6Br6 and C6F6 on surfaces is driven by interplay between halogen and dispersive interaction. Next, for the C6Br6 and C6F6 assemblies on surface we analyze simulated high-resolution inelastic electron tunneling spectroscopy (JETS) and atomic force microscopy (AFM) images acquired with a CO-tip. Very good agreement with the experimental evidence allows us to unambiguously determine that the lateral bending of CO-tip due to Pauli repulsion is responsible for the intermolecular sharp edges. In addition, we discuss, why such sharp features should not be interpreted as the direct evidence of the signature of weak noncovalent bonds.

Název v anglickém jazyce

Nature of Binding in Planar Halogen-Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy

Popis výsledku anglicky

High-resolution scanning probe imaging of molecular structures on surfaces with functionalized tips provided the unprecedented spatial resolution. However, the origin of sharp intermolecular features often presented in high-resolution images of molecular assemblies is still under intensive debate. Originally, such features were considered as a direct observation of weak noncovalent bonds between molecules. Nevertheless, this interpretation was challenged and ascribed to an experimental artifact. To address this long-standing controversy, we provided theoretical analysis of intermolecular interaction and high-resolution imaging of halogen-substituted benzene assemblies deposited on metallic substrates, which were extensively studied experimentally. First, we show that formation of molecular assemblies made of C6Br6 and C6F6 on surfaces is driven by interplay between halogen and dispersive interaction. Next, for the C6Br6 and C6F6 assemblies on surface we analyze simulated high-resolution inelastic electron tunneling spectroscopy (JETS) and atomic force microscopy (AFM) images acquired with a CO-tip. Very good agreement with the experimental evidence allows us to unambiguously determine that the lateral bending of CO-tip due to Pauli repulsion is responsible for the intermolecular sharp edges. In addition, we discuss, why such sharp features should not be interpreted as the direct evidence of the signature of weak noncovalent bonds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

123

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

8379-8386

Kód UT WoS článku

000463844500086

EID výsledku v databázi Scopus

2-s2.0-85058625315