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- W4213302652 endingPage "413783" @default.
- W4213302652 startingPage "413783" @default.
- W4213302652 abstract "The ground-state structures, electronic properties and spectra of Tinc (n = 3–16 and c = 0, ±1) clusters have been investigated based on density functional theory (DFT) and CALYPSO structure prediction. Geometry optimizations show that the neutral, cationic and anionic titanium clusters have the same growth pattern. The pentagonal bipyramid plays an important role in the growth process. Analysis of electronic properties shows that the thermal stability of cationic and anionic clusters is greater than that of neutral cluster. The pentagonal bipyramid and icosahedron clusters have relatively high stability. Chemical activity of titanium clusters decreases with the cluster size. The preferred dissociation pathway of Tin+ clusters is the loss of a single Ti atom to form Tin−1+. Optical absorption of Tin clusters and infrared and Raman spectra of Tin+ clusters have been simulated and can be used for their structural identification. The ground states of Tin− clusters have been determined by comparing experimental and theoretical photoelectron spectra." @default.
- W4213302652 created "2022-02-24" @default.
- W4213302652 creator A5026632285 @default.
- W4213302652 creator A5031739721 @default.
- W4213302652 creator A5041808992 @default.
- W4213302652 date "2022-05-01" @default.
- W4213302652 modified "2023-10-16" @default.
- W4213302652 title "Structural evolution, electronic properties and spectra of titanium clusters" @default.
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- W4213302652 doi "https://doi.org/10.1016/j.physb.2022.413783" @default.
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