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Table 2 PCA on the anion or anion group in the outermost layer of a molecular cluster

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

Cluster Molecular formula Total valence 1 ×  2 ×  5 ×  Net charge
    a1 ×  b1 ×  a2 ×  b2 ×  c2 ×  a5 ×  b5 ×   
Si–Qtz Si24O66  − 36 180 × (4/4) × 1/5 0
O–Qtz Si29O77  − 38 190 × (4/4) × 1/5 0
Zn–Al LDH Zn13Al3O60C4H30  − 39 12 × 3/6 90 × (1 + 3/6 + 2/6) × 1/5 0
Cd–Cal Ca6Cd(CO3)26  − 38 60 × 2/6 × 1/2 210 × (2/6 + 2/6) × 1/5 0
Cd–HAp Ca12Cd(PO4)30(OH)3  − 67 2 × 2/7 10 × 2/9 24 × (2/9 + 2/9) × 1/2 16 × (2/7 + 2/7) × 1/2 40 × (2/7 + 2/9) × 1/2 150 × (2 × 2/9 + 2/7) × 1/5 140 × (2 × 2/7 + 2/9) × 1/5 0
  1. The outermost layer of the Si–Qtz molecular cluster has 5 × point charges (180). The outermost layer of the O–Qtz molecular cluster has 5 × point charges (190). The outermost layer of the Zn–Al LDH molecular cluster has 1 × point charges (12) and 5 × point charges (90). The outermost layer of the Cd–Cal molecular cluster has 2 × point charges (60) and 5 × point charges (210). The outermost layer of the HAp molecular cluster has a1 × (2), b1 × (10), a2 × (24), b2 × (16), c2 × (40), a5 × (150), and b5 × (140) point charges
  2. Si–Qtz net charge (0) = total cluster valent (-36) + total point charge (+ 36). O–Qtz net charge (0) = total cluster valent (-38) + total point charge (+ 38). Zn–Al LDH net charge (0) = total cluster valent (-39) + total point charge (+ 39). Cd–Cal net charge (0) = total cluster valent (-38) + total charge of point charge (+ 38). Cd–HAp net charge (0) = total cluster valent (-67) + total charge of point charge (+ 67)