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Structure and properties of Men IB-metals nanoclusters with n = 2–8

Annotation

Quantum-chemical modeling of Men IB-metals clusters with n = 2–8 was used to reveal the most stable isomeric forms. The analysis of the structure and some properties (geometric, energetic and electronic) was carried out. It was shown that the growth of cluster size results in the growth of number of isomeric forms and the share of 3D-structures among them. Ther IR-spectra of IB-metal clusters at Т = 298 К were calculated and revealed the broadening of vibration frequencies band principally into the range of small wave numbers.

Keywords

metal nanoclusters; quantum-chemical modeling; stable isomers.

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UDC

541.138.2:546.59

Pages

2140-2144

Received

2013-05-15

Section of issue

Plenary lectures

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