TY - JOUR
T1 - Density-functional theory of potassium atoms in zeolite
AU - Shrivastava, Keshav N.
AU - Belosludov, Rodion
AU - Zhanpeisov, Nurbosyn
AU - Takami, S.
AU - Kubo, M.
AU - Miyamoto, Akira
N1 - Funding Information:
We are grateful to the CREST, JST for financial support.
PY - 2000/7/21
Y1 - 2000/7/21
N2 - We have constructed a model of a zeolite which we have optimized using density-functional theory (DFT) in local-density approximation. We have calculated the energy of the zeolite model with and without one potassium atom. From these calculations the adsorption energy of the K atom is found to be -1.057 eV. We find that the bonds in the zeolite ring show an expansion upon addition of a K atom. We have also calculated the spin-dependent bond energy for two K atoms in a zeolite, from which we predict that ferromagnetic order occurs.
AB - We have constructed a model of a zeolite which we have optimized using density-functional theory (DFT) in local-density approximation. We have calculated the energy of the zeolite model with and without one potassium atom. From these calculations the adsorption energy of the K atom is found to be -1.057 eV. We find that the bonds in the zeolite ring show an expansion upon addition of a K atom. We have also calculated the spin-dependent bond energy for two K atoms in a zeolite, from which we predict that ferromagnetic order occurs.
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U2 - 10.1016/S0009-2614(00)00616-3
DO - 10.1016/S0009-2614(00)00616-3
M3 - Article
AN - SCOPUS:0011852447
SN - 0009-2614
VL - 325
SP - 1
EP - 6
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -