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Table 4 Relative volume change of solid molecular clusters

From: Improved volume variable cluster model method for crystal-lattice optimization: effect on isotope fractionation factor

Cluster ΔV/V0 (%)
This study Previous studies
Si–Qtz  − 0.39 7.17a,  − 2.66b, 4.61c,  − 2.75d
Zn–Al LDH 1.96
Cd–Cal 0.45 3.54e, 3.47f
Cd–HAp 0.74 \(0.7^{{\text{g}}}\), 3.43 h, 4.37i
  1. aPBE [68]
  2. bLDA [68]
  3. cGGA(PW91) [69]
  4. dLDA [69]
  5. eCaCO3 [70]
  6. f[71]
  7. gDFT calculations [25]
  8. hGGA–PBE [72]
  9. iGGA–PW91 [73]