首页|Structural evolution, electronic properties and spectra of titanium clusters
Structural evolution, electronic properties and spectra of titanium clusters
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NSTL
Elsevier
The ground-state structures, electronic properties and spectra of Ticn (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 Ti-n(+) clusters is the loss of a single Ti atom to form Ti(+)n(-1). Optical absorption of Tin clusters and infrared and Raman spectra of Ti+n clusters have been simulated and can be used for their structural identification. The ground states of Ti?n clusters have been determined by comparing experimental and theoretical photoelectron spectra.
NSTL
Elsevier
