In:
Applied Mechanics and Materials, Trans Tech Publications, Ltd., Vol. 321-324 ( 2013-6), p. 499-502
Abstract:
Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of Ag n H 2 S ( n =2, 4, 6) clusters. The lowest-energy structures of Ag 2 , Ag 4 , Ag 6 , Ag 2 H 2 S, Ag 4 H 2 S and Ag 6 H 2 S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag 2 , Ag 4 and Ag 6 clusters are planar geometries. The binding energies of Ag n ( n =2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag 4 cluster with that of Ag 6 cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.
Type of Medium:
Online Resource
ISSN:
1662-7482
DOI:
10.4028/www.scientific.net/AMM.321-324
DOI:
10.4028/www.scientific.net/AMM.321-324.499
Language:
Unknown
Publisher:
Trans Tech Publications, Ltd.
Publication Date:
2013
detail.hit.zdb_id:
2251882-4
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