The Experts below are selected from a list of 240 Experts worldwide ranked by ideXlab platform
Pavel Jungwirth - One of the best experts on this subject based on the ideXlab platform.
-
reactivity of a Sodium Atom in vibrationally excited water clusters an ab initio molecular dynamics study
Chemical Physics Letters, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, Pavel JungwirthAbstract:Abstract We investigated the reaction between a Sodium Atom and water molecules in both small and medium-size vibrationally excited water clusters using ab initio molecular dynamics simulations. Formation of NaOH was observed in small ( n = 4, 5) clusters, while water dissociation and subsequent geminate recombination accompanied by a transient formation of a Na + –OH − pair occurred in a 34 water cluster. Our results show that the initial step of the vibrationally excited reaction between a single Sodium Atom and water does not shut off in larger clusters and that it can also occur in the bulk water, however, more Sodium Atoms are likely required to stabilize the product.
-
a Sodium Atom in a large water cluster electron delocalization and infrared spectra
Journal of Chemical Physics, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, U Buck, Pavel JungwirthAbstract:Ab initio molecular dynamics simulations modeling low-energy collisions of a Sodium Atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the Atom-cluster interaction and the delocalization of the valence electron of Sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent Sodium cation and the water cluster. IR spectra of the Sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.
Lukasz Cwiklik - One of the best experts on this subject based on the ideXlab platform.
-
reactivity of a Sodium Atom in vibrationally excited water clusters an ab initio molecular dynamics study
Chemical Physics Letters, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, Pavel JungwirthAbstract:Abstract We investigated the reaction between a Sodium Atom and water molecules in both small and medium-size vibrationally excited water clusters using ab initio molecular dynamics simulations. Formation of NaOH was observed in small ( n = 4, 5) clusters, while water dissociation and subsequent geminate recombination accompanied by a transient formation of a Na + –OH − pair occurred in a 34 water cluster. Our results show that the initial step of the vibrationally excited reaction between a single Sodium Atom and water does not shut off in larger clusters and that it can also occur in the bulk water, however, more Sodium Atoms are likely required to stabilize the product.
-
a Sodium Atom in a large water cluster electron delocalization and infrared spectra
Journal of Chemical Physics, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, U Buck, Pavel JungwirthAbstract:Ab initio molecular dynamics simulations modeling low-energy collisions of a Sodium Atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the Atom-cluster interaction and the delocalization of the valence electron of Sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent Sodium cation and the water cluster. IR spectra of the Sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.
Piotr Kubisiak - One of the best experts on this subject based on the ideXlab platform.
-
reactivity of a Sodium Atom in vibrationally excited water clusters an ab initio molecular dynamics study
Chemical Physics Letters, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, Pavel JungwirthAbstract:Abstract We investigated the reaction between a Sodium Atom and water molecules in both small and medium-size vibrationally excited water clusters using ab initio molecular dynamics simulations. Formation of NaOH was observed in small ( n = 4, 5) clusters, while water dissociation and subsequent geminate recombination accompanied by a transient formation of a Na + –OH − pair occurred in a 34 water cluster. Our results show that the initial step of the vibrationally excited reaction between a single Sodium Atom and water does not shut off in larger clusters and that it can also occur in the bulk water, however, more Sodium Atoms are likely required to stabilize the product.
-
a Sodium Atom in a large water cluster electron delocalization and infrared spectra
Journal of Chemical Physics, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, U Buck, Pavel JungwirthAbstract:Ab initio molecular dynamics simulations modeling low-energy collisions of a Sodium Atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the Atom-cluster interaction and the delocalization of the valence electron of Sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent Sodium cation and the water cluster. IR spectra of the Sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.
Waldemar Kulig - One of the best experts on this subject based on the ideXlab platform.
-
reactivity of a Sodium Atom in vibrationally excited water clusters an ab initio molecular dynamics study
Chemical Physics Letters, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, Pavel JungwirthAbstract:Abstract We investigated the reaction between a Sodium Atom and water molecules in both small and medium-size vibrationally excited water clusters using ab initio molecular dynamics simulations. Formation of NaOH was observed in small ( n = 4, 5) clusters, while water dissociation and subsequent geminate recombination accompanied by a transient formation of a Na + –OH − pair occurred in a 34 water cluster. Our results show that the initial step of the vibrationally excited reaction between a single Sodium Atom and water does not shut off in larger clusters and that it can also occur in the bulk water, however, more Sodium Atoms are likely required to stabilize the product.
-
a Sodium Atom in a large water cluster electron delocalization and infrared spectra
Journal of Chemical Physics, 2008Co-Authors: Lukasz Cwiklik, Piotr Kubisiak, Waldemar Kulig, U Buck, Pavel JungwirthAbstract:Ab initio molecular dynamics simulations modeling low-energy collisions of a Sodium Atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the Atom-cluster interaction and the delocalization of the valence electron of Sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent Sodium cation and the water cluster. IR spectra of the Sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.
S N Ekpenuma - One of the best experts on this subject based on the ideXlab platform.
-
a correlation study of Sodium Atom chemisorption on the silicon surface
Journal of Physics: Condensed Matter, 1992Co-Authors: S N EkpenumaAbstract:Different possible adsorption sites of Sodium Atoms on a silicon surface have been investigated using ab initio self-consistent unrestricted Hartree-Fock total-energy cluster calculations with Hay-Wadt effective core potentials. The effects of electron correlation have been included by invoking the concepts of fourth-order many-body perturbation theory and are found to be highly significant. Bare silicon and hydrogen-bonded silicon cluster models have been employed to represent the silicon surface. The authors find that the Na Atom adsorption across a dimer bond at the pedestal site modelled with an NaSi7(4,2,1) cluster is most favoured energetically, followed by Na adsorption at the cave site modelled with NaSi8(4,2,2). The effects of the charge transfer from Na to the silicon surface are also analysed and discussed.