Geochemical Transactions

Table 4 Electronic structure for the Solvation shells represented by spin up (α), Spin down (β) Wannier Function Centers (WFC)

From: Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

	OII water				OIII water				Bulk water
	dO-wfc		Θwfc-O-wfc		dO-wfc		Θwfc-O-wfc		dO-wfc		Θwfc-O-wfc
	BO	LPO	BO	LPO	BO	LPO	BO	LPO	BO	LPO	BO	LPO
Interface water α	0.49	0.33	104	116	0.50	0.33	103	119	0.50	0.33	103	118
Interface water β	0.49	0.35	105	111	0.50	0.33	103	119	0.50	0.33	103	118

	First hydration shell				Second hydration shell				Bulk
	dO-wfc		Θwfc-O-wfc		dO-wfc		Θwfc-O-wfc		dO-wfc		Θwfc-O-wfc
	BO	LPO	BO	LPO	BO	LPO	BO	LPO	BO	LPO	BO	LPO
Fe³⁺-64 H₂O α	0.48	0.32	106	112	0.50	0.33	104	118	0.50	0.33	103	119
Fe³⁺-64 H₂O β	0.48	0.38	110	92	0.50	0.33	104	118	0.50	0.33	103	119
Al³⁺-64 H₂O	0.48	0.34	106	110	0.50	0.33	103	117	0.50	0.32	103	119
64 H₂O									0.50	0.33	106	115

See Fig. 7 for definitions of OII water and OIII water (length unit: Å, angle unit: °)

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ISSN: 1467-4866

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