Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00507276" target="_blank" >RIV/61388963:_____/19:00507276 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/19:73597808
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11867" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11867</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b11867" target="_blank" >10.1021/acs.jpcc.8b11867</a>

Result language
angličtina
Original language name
Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study
Original language description
Graphene and its derivatives are useful building blocks for the bottom-up assembly of advanced functional materials. Noncovalently functionalized graphene networks offer a wide range of applications. We investigated the formation of sandwich-like three-layered nanostructures with graphene. Novel architectures have been generated by stacking selected suitable organic molecules based on their characterized donor and acceptor strengths vertically on the graphene surface. This paper describes the adsorption of electron-acceptor and electron-donor molecules on the graphene layer through noncovalent interactions. Cluster and crystal models of the graphene surface have been selected to design sandwich-like two-layered and three-layered structures, and their stabilities have been verified using density functional theory calculations. Further, stability of the complexes has been confirmed on the basis of factors such as interaction energy and charge transfer. The stability of the macrostructures has been tested by metadynamics simulations. We have found that the most stable complex C4 center dot center dot center dot HAT-CN center dot center dot center dot TAB prefers the double-sandwich state over the dissociated state.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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