2021
DOI: 10.3389/fchem.2021.637750
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Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search

Abstract: We searched the lowest-energy structures of hydrated calcium ion clusters Ca2+(H2O)n (n = 10–18) in the whole potential energy surface by the comprehensive genetic algorithm (CGA). The lowest-energy structures of Ca2+(H2O)10–12 clusters show that Ca2+ is always surrounded by six H2O molecules in the first shell. The number of first-shell water molecules changes from six to eight at n = 12. In the range of n = 12–18, the number of first-shell water molecules fluctuates between seven and eight, meaning that the … Show more

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Cited by 9 publications
(1 citation statement)
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References 60 publications
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“…Their theoretical results closely coincided with the experimental data, enabling the systematic identification of all vibrational spectral features. Our group developed a comprehensive genetic algorithm combined with density functional theory calculations to explore the potential energy surface of various hydrated ion clusters, including H + , F – , Na + , Zn 2+ , Ca 2+ , and NaCl ion pair, and simulated the vibrational properties of these clusters. …”
Section: Introductionmentioning
confidence: 99%
“…Their theoretical results closely coincided with the experimental data, enabling the systematic identification of all vibrational spectral features. Our group developed a comprehensive genetic algorithm combined with density functional theory calculations to explore the potential energy surface of various hydrated ion clusters, including H + , F – , Na + , Zn 2+ , Ca 2+ , and NaCl ion pair, and simulated the vibrational properties of these clusters. …”
Section: Introductionmentioning
confidence: 99%