2006
DOI: 10.1063/1.2131062
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OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello molecular-dynamics simulation

Abstract: The optimized geometry, energetics, and vibrational properties of Al(D2O)n3+ clusters, with n = 1,2,4, and 6, have been studied using plane waves, different local basis sets, different methodologies [density-functional theory, MP2, CCSD(T)], and different functionals (BLYP, PBE). Moreover, Car-Parrinello molecular-dynamics (MD) simulations using the BLYP functional, plane waves, and the Vanderbilt ultrasoft pseudopotentials have been performed for an aqueous Al3+ solution with 1 ion and 32 D2O molecules in a p… Show more

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Cited by 23 publications
(22 citation statements)
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“…Compared to experiment, the PBE and PBE-D2 functionals are known to yield too low anharmonic OH frequency values (see, for example ref. 20). For the gas-phase water molecule, for example, our calculated anharmonic 1-dimensional frequency is 3614 cm À1 using the PBE-D2 functional while the experimental value is 3707 cm À1 .…”
Section: Assessment Of Vibrational Couplings In the Isotope-isolated ...mentioning
confidence: 69%
“…Compared to experiment, the PBE and PBE-D2 functionals are known to yield too low anharmonic OH frequency values (see, for example ref. 20). For the gas-phase water molecule, for example, our calculated anharmonic 1-dimensional frequency is 3614 cm À1 using the PBE-D2 functional while the experimental value is 3707 cm À1 .…”
Section: Assessment Of Vibrational Couplings In the Isotope-isolated ...mentioning
confidence: 69%
“…82 The equilibrium geometries of the Al 3+ (H 2 O) n , n = 1-6, clusters have been previously reported at the DFT level, 80 whereas for the Al +3 (H 2 O) 5,6 and Al 3+ (D 2 O) 6 clusters MP2 and DFT geometries and frequencies have also been reported. 15,83,84 However, a recent experimental study failed to detect aqueous Al 3+ clusters in the gas phase. The interaction between a single water and Al 3+ has been previously reported by one of us using a similar approach and the instability of the n = 1 cluster in terms of the various asymptotic limits has been discussed.…”
mentioning
confidence: 99%
“…Direct simulations of aqueous states from first principles Car-Parinello molecular dynamics have been performed for some species. These simulations obtain the structure, electronic state and dynamics for the ions by assuming a solvation shell containing a fixed number (typically 30- [1] - [2] and references therein). However, while encouraging, these calculations are non-trivial and too computationally demanding to be widely employed.…”
Section: Introductionmentioning
confidence: 99%