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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]