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- W2171905879 abstract "Abstract The structures and molecular properties of open-chain and cyclic ZnC n +/− ( n = 1–8) clusters have been calculated by hybrid density functional theory. Equilibrium geometries, electronic energies, vibrational frequencies, dipole moments and rotational constants for individual species are provided. Some energetic aspects related to these clusters, such as their relative stabilities, are discussed in terms of the incremental binding energy, ionization energy and electron affinity. In addition, the competition between linear and cyclic structures is studied. In general, the incremental binding energy graphs show an even–odd parity effect with n -odd ZnC n + clusters being more stable than the adjacent n -even ones, while in anionic clusters the opposite tendency is found. Ionization energies and electron affinities also exhibit a parity alternation trend with n -even clusters having higher values than the adjacent n -odd ones. It is found that ZnC n +/− compounds prefer open-chain geometries over the cyclic ones with the only exception of ZnC 2 + ." @default.
- W2171905879 created "2016-06-24" @default.
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- W2171905879 date "2008-06-01" @default.
- W2171905879 modified "2023-10-03" @default.
- W2171905879 title "Structural and electronic properties of ZnCn+/− clusters" @default.
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- W2171905879 doi "https://doi.org/10.1016/j.ijms.2008.03.006" @default.
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