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• W2897516971 abstract "The low-lying isomeric structures in the shapes of hexagonal prisms and cuboids for (MO)n, M = Cd, Sr, and Ba for n ≤ 45 were explored using density functional theory. The rocksalt cuboid structures are found to be the lowest energy isomers for (MO)n for almost all sizes. Among the cuboid isomers, the particles in approximate aspect ratio of 1:1:1 are found to be most energetically favorable for particles of the same size. Density functional theory exchange-correlation functionals for predicting the stability of the (MO)n particles at the cluster and bulk limits were benchmarked against correlated molecular orbital theory. A fragment-based structure–energy relationship model was used to predict the particle position-related surface energy density and size-related particle aspect ratio transitions for rocksalt (MO)n nanoclusters. The critical sizes at which transitions of the particle aspect ratio may occur for the rocksalt particles were predicted. Linear correlations were found between the ionization potentials of the metal and the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of the rocksalt (MO)n nanoclusters. We found that the stability of the (MO)n structure is predominantly determined by the particle size and aspect ratio and is slightly affected by the intrinsic dipole moment. Aspects of the electronic structure including HOMO and LUMO energies and the HOMO–LUMO gap are less sensitive to the particle size and aspect ratio than to the intrinsic dipole moment, which is indicated by the parity sums of the atom counts of the edges. In terms of the parity sums, rocksalt (MO)n nanoclusters can be classified into three types with distinct electronic structures. The intrinsic longitudinal dipole moment of type-2 (parity sum = 2) (MO)n particles correlates with a decrease in the first excitation energy with increased particle length. The implications of the (MO)n nanoclusters in photochemistry were explored. The (CdO)n nanoclusters exhibit suitable electronic structures to be utilized in photocatalytic and photovoltaic applications." @default.
• W2897516971 created "2018-10-26" @default.
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• W2897516971 date "2018-10-11" @default.
• W2897516971 modified "2023-09-23" @default.
• W2897516971 title "Stability and Electronic Properties of Rocksalt (CdO)_<i>n</i>, (SrO)_<i>n</i>, and (BaO)_<i>n</i> Nanoparticles" @default.
• W2897516971 cites W1538936441 @default.
• W2897516971 cites W1965354561 @default.
• W2897516971 cites W1971533214 @default.
• W2897516971 cites W1971609452 @default.
• W2897516971 cites W1973310580 @default.
• W2897516971 cites W1975002236 @default.
• W2897516971 cites W1976127374 @default.
• W2897516971 cites W1976828279 @default.
• W2897516971 cites W1980625065 @default.
• W2897516971 cites W1982101094 @default.
• W2897516971 cites W1982356449 @default.
• W2897516971 cites W1983590641 @default.
• W2897516971 cites W1985081902 @default.
• W2897516971 cites W1987017694 @default.
• W2897516971 cites W1987688022 @default.
• W2897516971 cites W1988091937 @default.
• W2897516971 cites W1998970054 @default.
• W2897516971 cites W2003014103 @default.
• W2897516971 cites W2003095845 @default.
• W2897516971 cites W2008327653 @default.
• W2897516971 cites W2012458244 @default.
• W2897516971 cites W2019913674 @default.
• W2897516971 cites W2021215993 @default.
• W2897516971 cites W2023271753 @default.
• W2897516971 cites W2029141069 @default.
• W2897516971 cites W2030687437 @default.
• W2897516971 cites W2037365376 @default.
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• W2897516971 cites W2084576065 @default.
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• W2897516971 doi "https://doi.org/10.1021/acs.jpcc.8b07184" @default.
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