Table 2 Geometrical parameters of optimized NFC introducing stability onset in As-Se/S ChG: As2Se5 (Z = 2.29, Δl = 2) and As2S6 (Z = 2.25, Δl = 0)
Nanocluster, Z | Bond distance, [⋅10−4 nm] | Bond angle, [deg] | |||
---|---|---|---|---|---|
As–Ch | Ch–Ch | ∠Ch–As–Ch | ∠Ch–Ch–As | ∠Ch–Ch–Ch | |
As2Se5, Z = 2.29 | 2394 2399 2404 2404 2393 2399 | 2347 2347 | 97.4 96.1 97.6 96.3 97.5 97.6 | 99.3 99.1 | 105.7 |
Average | 2399 | 2347 | 97.1 | 99.2 | 105.7 |
As2S6, Z = 2.25 | 2264 2262 2267 2261 2263 2262 | 2086 | 102.9 103.7 93.1 105.9 102.5 100.1 | 99.6 99.7 | – |
Average | 2263 | 2086 | 101.3 | 99.7 | – |