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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 150-151The Geometric and Electronic Structures of...

The Geometric and Electronic Structures of Fe_n_-1Si(n=2-7) Clusters

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Abstract:

The geometric structures and electronic properties of Si doped Fen (n=2-7) clusters have been systematically studied at the BPW91 level in density-functional theory (DFT). Calculated results show that an Si impurity does not change the ground-state structure of small iron clusters and prefers to occupy surface site bonding with iron atoms as many as possible. The second-order energy difference and the vertical ionization potential show that n=4 and 6 are magic numbers within the size range studied, but the maximum value occurs at n=4 for the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital(LUMO). It is found that the hybridization intensity between Si and Fe atoms is relevant to the stability of clusters.

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Periodical:

Advanced Materials Research (Volumes 150-151)

Pages:

984-987

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.150-151.984

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Online since:

October 2010

Authors:

Shuai Qin Yu, Li Hua Dong, Yan Sheng Yin

Keywords:

BPW91 Method, Density Function Theory (DFT), Electronic Structure, Fe-Si Cluster

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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