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Volumn 96, Issue 2, 2010, Pages

Stuffed fullerenelike boron carbide nanoclusters

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON DETACHMENT ENERGIES; HIGH STABILITY; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; ORBITAL OVERLAP; POLYHEDRAL SKELETAL ELECTRONS; RAMAN ACTIVE MODES; STABLE ISOMERS;

EID: 74549153198     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3280369     Document Type: Article
Times cited : (14)

References (37)
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    • The above results in Table are at PBE/DNP unless they are mentioned
    • The above results in Table are at PBE/DNP unless they are mentioned.
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    • In Table the NICS at GIAO-HF/6-31G(d)//B3LYP/6-31G(d). See supplementary material Ref. for detailed energetics, H-L gaps, curvatures, NICS, diameters, bond distances, number of bond types, frequencies, and Cartesian coordinates calculated at PBE/DNP and B3LYP/6-31G(d) of all the clusters considered here.
    • In Table the NICS at GIAO-HF/6-31G(d)//B3LYP/6-31G(d). See supplementary material Ref. for detailed energetics, H-L gaps, curvatures, NICS, diameters, bond distances, number of bond types, frequencies, and Cartesian coordinates calculated at PBE/DNP and B3LYP/6-31G(d) of all the clusters considered here.


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