Details
| Original language | English |
|---|---|
| Pages (from-to) | 13560-13565 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry C |
| Volume | 115 |
| Issue number | 28 |
| Early online date | 28 Jun 2011 |
| Publication status | Published - 21 Jul 2011 |
Abstract
We present Car-Parrinello molecular dynamics simulations of insoluble Prussian blue. This substance represents a metal-organic framework with the cages being filled with water molecules. The stability of electronic states with different multiplicities and the relevant Kohn-Sham orbitals are analyzed. The structure of the water molecules corresponds essentially to that of a liquid. In contrast, the dynamics of the enclosed water molecules is close to the behavior of ice due to the influence of the nanosized cage.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Energy(all)
- General Energy
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Journal of Physical Chemistry C, Vol. 115, No. 28, 21.07.2011, p. 13560-13565.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Car-Parrinello simulations of Prussian blue
T2 - Structure, dynamics, and electronic properties
AU - Schulte, Marius
AU - Frank, Irmgard
PY - 2011/7/21
Y1 - 2011/7/21
N2 - We present Car-Parrinello molecular dynamics simulations of insoluble Prussian blue. This substance represents a metal-organic framework with the cages being filled with water molecules. The stability of electronic states with different multiplicities and the relevant Kohn-Sham orbitals are analyzed. The structure of the water molecules corresponds essentially to that of a liquid. In contrast, the dynamics of the enclosed water molecules is close to the behavior of ice due to the influence of the nanosized cage.
AB - We present Car-Parrinello molecular dynamics simulations of insoluble Prussian blue. This substance represents a metal-organic framework with the cages being filled with water molecules. The stability of electronic states with different multiplicities and the relevant Kohn-Sham orbitals are analyzed. The structure of the water molecules corresponds essentially to that of a liquid. In contrast, the dynamics of the enclosed water molecules is close to the behavior of ice due to the influence of the nanosized cage.
UR - http://www.scopus.com/inward/record.url?scp=79960413128&partnerID=8YFLogxK
U2 - 10.1021/jp1110696
DO - 10.1021/jp1110696
M3 - Article
AN - SCOPUS:79960413128
VL - 115
SP - 13560
EP - 13565
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 28
ER -