Structure, electrical and nonlinear optical properties of $$\hbox {M@C}_{20}$$ M@C 20 (M = Li, Na, K, Be, Mg and Ca) nanoclusters
نویسندگان
چکیده
منابع مشابه
Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
The geometries and energetics of complexes of Li(+), Na(+), K(+), Be(2+), Mg(2+), and Ca(2+)metal cations with different possible uric acid anions (urate) were studied. The complexes were optimized at the B3LYP level and the 6-311++G(d,p) basis set. Complexes of urate with Mg(2+), and Ca(2+)metal cations were also optimized at the MP2/6-31+G(d) level. Single point energy calculations were perfo...
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ژورنال
عنوان ژورنال: Bulletin of Materials Science
سال: 2018
ISSN: 0250-4707,0973-7669
DOI: 10.1007/s12034-018-1674-3