From cluster calculations to molecular materials: A mixed pseudopotential approach to modeling mixed-valence systems

Journal of Molecular Modeling

Volumn 11, Issue 4-5, 2005, Pages 288-292

  Wojdeł, Jacek C ^a   Bromley, Stefan T ^b  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

DFT; Mixed valence materials; Prussian blue; Ultrasoft pseudopotentials

Indexed keywords

FERRIC FERROCYANIDE; METAL ION;

ANALYTIC METHOD; ANALYTICAL PARAMETERS; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; CONTROLLED STUDY; GEOMETRY; IONIC STRENGTH; MOLECULAR MODEL; PRIORITY JOURNAL;

FERROCYANIDES; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 27844529563     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-005-0247-8     Document Type: Article

References (26)

1. Robin MB, Day P (1967) Adv Inorg Chem 10:247-422 1:CAS:528:DyaF1cXovF2isA%3D%3D
2. Dunbar KR, Heintz RA (1997) Prog Inorg Chem 45:283-391 1:CAS:528:DyaK28XntlCrsLo%3D
3. Rosseinsky DR, Lim H, Zhang X, Jiang H, Chai JW (2002) Chem Commun 24:2988-2989 10.1039/b209708g
4. Zhou P, Xue D, Luo H, Chen X (2002) Nano Lett 2:845-847 10.1021/nl0256154
5. Herren F, Fischer P, Ludi A, Halg W (1980) Inorg Chem 19:956-959 10.1021/ ic50206a032
6. Nakanishi S, Lu G, Kothari HM, Bohannan EW, Switzer JA (2003) J Am Chem Soc 125:14998-14999 10.1021/ja0381151
7. Schwudke D, Stosser F, Scholz R (2000) Electrochem Commun 2:301-306 10.1016/S1388-2481(00)00028-X
8. Tennakone K, Dharmaratne WGD (1983) J Phys C 16:5633-5639 1:CAS:528:DyaL2cXivVeqsg%3D%3D
9. Ohkoshi S-I, Abe Y, Fujishima A, Hashimoto K (1999) Phys Rev Lett 82:1285-1288 10.1103/PhysRevLett.82.1285
10. Luneau D (2001) Curr Opin Solid State Mater Sci 5:123-129 10.1016/ S1359-0286(00)00043-7
11. Widmann A, Kahlert H, Petrovic-Prelevic I, Wulff H, Yakhmi JV, Bagkar N, Scholz F (2002) Inorg Chem 41:5706-5715 10.1021/ic0201654
12. Moore JG, Lochner EJ, Ramsey C, Dalal NS, Stiegman AE (2003) Angew Chem Int Ed 42:2741-2743 10.1002/anie.200250409
13. Pyrasch M, Toutianoush A, Jin W, Schnepf J, Tieke B (2003) Chem Mater 15:245-254 10.1021/cm021230a
14. Zakharchuk NF, Naumov N, Stosser R, Schroder U, Scholz F, Mehner H (1999) J Solid State Electrochem 3:264-276 10.1007/s100080050157
15. Jayalakshmi M, Scholz F (2000) J Power Sources 91:217-223 10.1016/ S0378-7753(00)00475-4
16. Szaciłowski K, Stasicka Z (2002) Coord Chem Rev 229:17-26 10.1016/ S0010-8545(02)00090-5
17. Xidis A, Neff VD (1991) J Electrochem Soc 138:3637-3642 1:CAS:528:DyaK38Xntlaltg%3D%3D
18. Vanderbilt D (1990) Phys Rev B 41:7892-7895 10.1103/PhysRevB.41.7892
19. Moroni EG, Kresse G, Hafner J (1997) Phys Rev B 56:15629-15646 10.1103/ PhysRevB.56.15629
20. Wojdel JC, Bromley ST (2004) Chem Phys Lett 397:154-159 10.1016/ j.cplett.2004.08.107
21. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Phys Rev B 46:6671-6687 10.1103/PhysRevB.46.6671
22. CPMD, Copyright IBM Corp (1990-2004), Copyright MPI für Festkörperforschung Stuttgart (1997-2001)
23. Hammer B, Hansen LB, Nørskov JK (1999) Phys Rev B 59:7413-7421 10.1103/PhysRevB.59.7413
24. See http://www.physics.rutgers.edu/~dhv/uspp/
25. Monkhorst HJ, Pack JD (1967) Phys Rev B 13:5188-5192 10.1103/ PhysRevB.13.5188
26. See http://www.fiz-informationsdienste.de/en/DB/icsd/