Theoretical characterization of (CuF) (n = 1–12) clusters

The Covalent AuI–AuI Bond in (AuF)n (n = 2∼4): A Perspective to Understand the Closed-Shell AuI···AuI Interaction

“…Gold halides always display special chemical properties compared with other lighter coinage metal halides, − where the strong relativistic effects of an Au atom expand the inner 5d orbital and decrease the size of the 6s orbital. Many previous studies demonstrate that the bonding characters of Au–X bonds (X = F∼I) are both ionic and covalent, in which the covalent contribution is increased for Au–X interactions down the periodic table for halogens. − However, the polymers of coinage metal halides attract many investigations because of their diverse polymerization patterns, such as the D 2h symmetric Au 2 F 2 ( 1r ) formed by four equally covalent Au–F bonds (Figure a).…”

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSnn0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

“…The “substitution geometries” was the second approach, used to replace one Sn atom in the Sn n +1 compound with the Zr atom. The third approach that was executed selects the configurations that have already been published in the previous literature as supplements. − ,− For the second phase, these initial isomers were then further optimized at PBE0, B3LYP, , and CAM-B3LYP functionals, respectively, which provided reliable results. − Considering the high computational costs and accuracy, − we chose the triple-ζ LANL2TZ , basis set for the Zr atom, which is provided with a quasi-relativistic effective core potential, and the cc-pVTZ-PP , basis set for the Sn atom, which is provided with a relativistic effective core pseudopotential. Symmetry constraints were not presented during this process.…”

“… 2 − 4 , 18 − 28 For the second phase, these initial isomers were then further optimized at PBE0, 43 B3LYP, 46 , 47 and CAM-B3LYP 48 functionals, respectively, which provided reliable results. 49 − 51 Considering the high computational costs and accuracy, 52 − 54 we chose the triple-ζ LANL2TZ 44 , 55 basis set for the Zr atom, which is provided with a quasi-relativistic effective core potential, and the cc-pVTZ-PP 56 , 57 basis set for the Sn atom, which is provided with a relativistic effective core pseudopotential. Symmetry constraints were not presented during this process.…”