3d transition metals: Which is the ideal guest for Sin (n = 15, 16) cages?

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 373, Issue 32, 2009, Pages 2869-2875

  Wang, Jing ^a,b   Ma, Qing Min ^a,b   Xu, Rui Ping ^a,b   Liu, Ying ^a,b   Li, You Cheng ^a  

^a HEBEI NORMAL UNIVERSITY   (China)

^b National Key Laboratory for Materials Simulation and Design   (China)

Author keywords

Density functional theory; Electronic structure; Metal encapsulated silicon clusters

Indexed keywords

ATOMS; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; SILICON; TRANSITION METALS;

3D TRANSITION METALS; EMBEDDING ENERGY; HOMO-LUMO GAPS; LARGE SPIN; MN ATOMS; SILICON CLUSTERS; SPIN MOMENTS; TITANIUM ATOMS;

DENSITY FUNCTIONAL THEORY;

EID: 67649948603     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2009.05.072     Document Type: Article

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