2019
DOI: 10.3390/ma12233877
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Theoretical Study on the Aggregation of Copper Clusters on a Liquid Surface

Abstract: The ground state structures of copper clusters with different sizes along with their aggregation have been systematic investigated using Amsterdam Density Functional (ADF) and Atomistix ToolKit (ATK) programs. On the basis of geometry optimization, some Cu clusters with more stable structures which were not reported previously have been revealed. In most cases, these Cu clusters prefer to adopt icosahedral structures which originate from the 13-atom icosahedron. It has also been demonstrated that the interacti… Show more

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Cited by 4 publications
(3 citation statements)
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“…A higher negative value of E B indicates higher thermodynamic stability of the cluster. The calculated E B for pure Cu 55 nanocluster is –2.99 eV, equal to the value obtained using all-electron triple-z quality DFT calculations [ 53 ]. Table 1 reports the calculated E B and other structural and electronic properties: the average interatomic bonding distance between nearest neighbors, the energy difference between the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) (Δ H−L ), the Bader charge difference between the Cu and M atoms (∆Q M ), and the surface energy ( γ ).…”
Section: Resultsmentioning
confidence: 68%
“…A higher negative value of E B indicates higher thermodynamic stability of the cluster. The calculated E B for pure Cu 55 nanocluster is –2.99 eV, equal to the value obtained using all-electron triple-z quality DFT calculations [ 53 ]. Table 1 reports the calculated E B and other structural and electronic properties: the average interatomic bonding distance between nearest neighbors, the energy difference between the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) (Δ H−L ), the Bader charge difference between the Cu and M atoms (∆Q M ), and the surface energy ( γ ).…”
Section: Resultsmentioning
confidence: 68%
“…Nevertheless, metallic clusters have still not been considered to adsorb this kind of molecule, but due to their unique physical and chemical properties these are a good option, such as copper clusters. On the other hand, metallic clusters have shown good properties as sensors and for storage and degradation of some harmful gases. Several studies based on DFT and Monte Carlo dynamics have been performed to find the structural and electronic properties of copper clusters. All of them exhibit icosahedral geometry as the ground state; however, a transition from icosahedral → decahedral was found by Kabir et al for the Cu 43 cluster . The high chemical reactivity of these metallic clusters makes them potential vehicles for degradation/adsorption of the SF 6 molecule.…”
Section: Introductionmentioning
confidence: 99%
“…The calculated EB for pure Cu55 nanocluster is -2.99 eV, equal to the value obtained using all-electron triple-z quality DFT calculations. 51 Table 1 reports the calculated EB and other structural and electronic properties: the average interatomic bonding distance between nearest neighbors, the energy difference between the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) (ΔH−L) and the Bader charge difference between the Cu and M atoms (∆QM). A descriptor to analyze the global reactivity descriptor, the gap energy ΔH−L, relates to the energy cost for an electron to jump from the HOMO to the LUMO orbital, therefore, characterizes the chemical stability of the system, with a higher value of ΔH−L corresponding to a more chemically stable (less reactive) cluster.…”
mentioning
confidence: 99%