Hybrid cluster-expansion and density-functional-theory approach for optical absorption in TiO_2
نویسندگان
چکیده
منابع مشابه
Density Functional Theory Study of B6C4Si Cluster as a Novel Drug Carrier
The aim of the present study was to prepare new cluster (B6C4Si) as an antibiotic carrier. Density functional theory (DFT) method at the B3LYP level of theory in conjugate with the 6-311G** basis set was used to evaluate the interaction between B6C4Si cluster and Penicillin. Binding parameters, HOMO, LUMO and HOMO- LUMO GAP were calculated. Results show the B6C4Si HOMO–LUMO gap value of 0.13...
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ژورنال
عنوان ژورنال: Journal of the Optical Society of America B
سال: 2016
ISSN: 0740-3224,1520-8540
DOI: 10.1364/josab.33.00c123