Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes

Journal of Molecular Modeling

Volumn 19, Issue 3, 2013, Pages 1143-1151

  Wang, Qing ^a,b   Liu, Yue Jie ^a   Zhao, Jing Xiang ^a  

^a HARBIN NORMAL UNIVERSITY   (China)

^b BEIJING NORMAL UNIVERSITY   (China)

Author keywords

Boron nitride nanotube; DFT; Encapsulation; Pd3M cluster

Indexed keywords

BORON NITRIDE NANOTUBE; CHROMIUM; COBALT; COPPER; GOLD; IRON; MANGANESE; METAL; NICKEL; PALLADIUM; SCANDIUM; TITANIUM; VANADIUM; ZINC;

ARTICLE; BINDING AFFINITY; CATALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; MAGNETISM; NANOENCAPSULATION; OXIDATION; PRIORITY JOURNAL; THEORETICAL STUDY;

BORON COMPOUNDS; CATALYSIS; METALS, HEAVY; MODELS, MOLECULAR; NANOCOMPOSITES; NANOTUBES; TRACE ELEMENTS; TRANSITION ELEMENTS;

EID: 84877122847     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1662-2     Document Type: Article

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