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Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculationsopen access

Authors
Begildayeva, TalshynAhn, AhreumNaik, Shreyanka ShankarLee, Seung JunTheerthagiri, JayaramanKim, Tae HoChoi, Myong Yong
Issue Date
13-Jul-2021
Publisher
NATURE RESEARCH
Citation
SCIENTIFIC REPORTS, v.11, no.1
Indexed
SCIE
SCOPUS
Journal Title
SCIENTIFIC REPORTS
Volume
11
Number
1
URI
https://scholarworks.gnu.ac.kr/handle/sw.gnu/3487
DOI
10.1038/s41598-021-93768-7
ISSN
2045-2322
Abstract
Binding energies of different nitrile solvents and their utilization for CuCN formation were investigated through quantum chemical calculations. A pulsed laser ablation in liquid (PLAL) method for CuCN synthesis was developed herein. Initially, the interaction between the pulsed laser and the Cu-target generated Cu-ions and electrons at the point of contact. The laser beam also exhibited sufficient energy to dissociate the bonds of the respective solvents. In the case of acetonitrile, the oxidized Cu-ions bonded with CN- to produce CuCN with a cube-like surface structure. Other nitrile solvents generated spherically-shaped Cu@graphitic carbon (Cu@GC) nanoparticles. Thus, the production of CuCN was favorable only in acetonitrile due to the availability of the cyano group immediately after the fragmentation of acetonitrile (CH3+ and CN-) under PLAL. Conversely, propionitrile and butyronitrile released large amounts of hydrocarbons, which deposited on Cu NPs surface to form GC layers. Following the encapsulation of Cu NPs with carbon shells, further interaction with the cyano group was not possible. Subsequently, theoretical study on the binding energies of nitrile solvents was confirmed by highly correlated basic sets of B3LYP and MP2 which results were consistent with the experimental outcomes. The findings obtained herein could be utilized for the development of novel metal-polymer materials.
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자연과학대학 (화학과)
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