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Journal of Molecular Modeling

Volumn 16, Issue 10, 2010, Pages 1617-1623

Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles

(3) Inerbaev, Talgat M a Seal, Sudipta a Masunov, Artëm E a,b

a UNIVERSITY OF CENTRAL FLORIDA (United States)

b UNIVERSITY OF CENTRAL FLORIDA (United States)

Author keywords

Cerum dioxide; Density functional theory; DFT+U; Nanoceria; Nanoparticles; Oxygen vacancy

Indexed keywords

CERIUM OXIDE; NANOPARTICLE; OXYGEN;

ARTICLE; CORRELATION FUNCTION; DENSITY; DENSITY FUNCTIONAL THEORY; ENERGY; PRIORITY JOURNAL;

CERIUM; MODELS, MOLECULAR; NANOPARTICLES; OXYGEN;

EID: 77958052105 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-010-0671-2 Document Type: Article

Times cited : (22)

References (51)

1
- 0038275393
- Kaspar J, Fornasiero P, Graziani M (1999) Catal Today 50:285-298
- (1999) Catal. Today , vol.50 , pp. 285-298
- Kaspar, J.¹ Fornasiero, P.² Graziani, M.³

2
- 0035891321
- Steele BCH, Heinzel A (2001) Nature 414:345-352
- (2001) Nature , vol.414 , pp. 345-352
- Steele, B.C.H.¹ Heinzel, A.²

3
- 34250367839
- Chen JP, Patil S, Seal S, McGinnis JF (2006) Nat Nanotechnol 1:142-150
- (2006) Nat. Nanotechnol. , vol.1 , pp. 142-150
- Chen, J.P.¹ Patil, S.² Seal, S.³ McGinnis, J.F.⁴

4
- 29544451931
- Duclos SJ, Vohra YK, Ruoff AL, Jayaraman A, Espinosa GP (1988) Phys Rev B 38:7755-7758
- (1988) Phys. Rev. B. , vol.38 , pp. 7755-7758
- Duclos, S.J.¹ Vohra, Y.K.² Ruoff, A.L.³ Jayaraman, A.⁴ Espinosa, G.P.⁵

5
- 0022112431
- Barnighausen H, Schiller G (1985) J Less-Common Met 110:385-390
- (1985) J. Less-Common Met. , vol.110 , pp. 385-390
- Barnighausen, H.¹ Schiller, G.²

6
- 19944378139
- Kang ZC, Eyring L (1998) Oxides. Trans Tech, Clausthal Zellerfe, pp 301-358
- (1998) Oxides. Trans. Tech, Clausthal Zellerfe , pp. 301-358
- Kang, Z.C.¹ Eyring, L.²

7
- 0001595450
- Heinemann C, Cornehl HH, Schroder D, Dolg M, Schwarz H (1996) Inorg Chem 35:2463-2475
- (1996) Inorg Chem. , vol.35 , pp. 2463-2475
- Heinemann, C.¹ Cornehl, H.H.² Schroder, D.³ Dolg, M.⁴ Schwarz, H.⁵

8
- 0141574470
- Baraton M, Nalwa HS eds, Academic, San Diego, CA
- Seal S, Shukla S (2002) In: Baraton M, Nalwa HS (eds) Functionalization and surface treatment of nanoparticles. Academic, San Diego, CA
- (2002) Functionalization and Surface Treatment of Nanoparticles
- Seal, S.¹ Shukla, S.²

9
- 0033363759
- Herman GS (1999) Surf Sci 437:207-214
- (1999) Surf Sci. , vol.437 , pp. 207-214
- Herman, G.S.¹

10
- 0035470756
- Suzuki T, Kosacki I, Anderson HU, Colomban P (2001) J Am Ceram Soc 84:2007-2014
- (2001) J. Am. Ceram. Soc. , vol.84 , pp. 2007-2014
- Suzuki, T.¹ Kosacki, I.² Anderson, H.U.³ Colomban, P.⁴

11
- 0034735825
- Mamontov E, Egami T, Brezny R, Koranne M, Tyagi S (2000) J Phys Chem B 104:11110-11116
- (2000) J. Phys. Chem. B. , vol.104 , pp. 11110-11116
- Mamontov, E.¹ Egami, T.² Brezny, R.³ Koranne, M.⁴ Tyagi, S.⁵

12
- 0029392316
- Conesa JC (1995) Surf Sci 339:337-352
- (1995) Surf Sci. , vol.339 , pp. 337-352
- Conesa, J.C.¹

13
- 0033321836
- Tsunekawa S, Sahara R, Kawazoe Y, Ishikawa K (1999) Appl Surf Sci 152:53-56
- (1999) Appl. Surf Sci. , vol.152 , pp. 53-56
- Tsunekawa, S.¹ Sahara, R.² Kawazoe, Y.³ Ishikawa, K.⁴

14
- 28344454999
- Deshpande S, Patil S, Kuchibhatla SVNT, Seal S (2005) Appl Phys Lett 87:133113-1-133113-3
- (2005) Appl. Phys. Lett. , vol.87 , pp. 1331131-1331133
- Deshpande, S.¹ Patil, S.² Kuchibhatla, S.V.N.T.³ Seal, S.⁴

15
- 0001165983
- Chiang YM, Lavik EB, Kosacki I, Tuller HL, Ying JY (1996) Appl Phys Lett 69:185-187
- (1996) Appl. Phys. Lett. , vol.69 , pp. 185-187
- Chiang, Y.M.¹ Lavik, E.B.² Kosacki, I.³ Tuller, H.L.⁴ Ying, J.Y.⁵

16
- 0000611116
- Chiang YM, Lavik EB, Blom DA (1997) Nanostructured Mater 9:633-642
- (1997) Nanostructured Mater. , vol.9 , pp. 633-642
- Chiang, Y.M.¹ Lavik, E.B.² Blom, D.A.³

17
- 2342451388
- Chiang YM, Lavik EB, Kosacki I, Tuller HL, Ying JY (1997) J Electroceram 1:7-14
- (1997) J. Electroceram , vol.1 , pp. 7-14
- Chiang, Y.M.¹ Lavik, E.B.² Kosacki, I.³ Tuller, H.L.⁴ Ying, J.Y.⁵

18
- 0035884549
- Skorodumova NV, Ahuja R, Simak SI, Abrikosov IA, Johansson B, Lundqvist BI (2001) Phys Rev B 64:115108
- (2001) Phys. Rev. B. , vol.64 , pp. 115108
- Skorodumova, N.V.¹ Ahuja, R.² Simak, S.I.³ Abrikosov, I.A.⁴ Johansson, B.⁵ Lundqvist, B.I.⁶

19
- 15744369247
- Fabris S, de Gironcoli S, Baroni S, Vicario G, Balducci G (2005) Phys Rev B 71:041102
- (2005) Phys. Rev. B. , vol.71 , pp. 041102
- Fabris, S.¹ De Gironcoli, S.² Baroni, S.³ Vicario, G.⁴ Balducci, G.⁵

20
- 29744439677
- Kresse G, Blaha P, Da Silva JLF, Ganduglia-Pirovano MV (2005) Phys Rev B 72:237101
- (2005) Phys. Rev. B. , vol.72 , pp. 237101
- Kresse, G.¹ Blaha, P.² Silva, J.L.F.S.³ Ganduglia-Pirovano, M.V.⁴

21
- 29744439677
- Fabris S, de Gironcoli S, Baroni S, Vicario G, Balducci G (2005) Phys Rev B 72:237102
- (2005) Phys. Rev. B. , vol.72 , pp. 237102
- Fabris, S.¹ De Gironcoli, S.² Baroni, S.³ Vicario, G.⁴ Balducci, G.⁵

22
- 33846396206
- Loschen C, Carrasco J, Neyman KM, Illas F (2007) Phys Rev B 75:035115
- (2007) Phys. Rev. B. , vol.75 , pp. 035115
- Loschen, C.¹ Carrasco, J.² Neyman, K.M.³ Illas, F.⁴

23
- 0001437693
- Anisimov VI, Zaanen J, Andersen OK (1991) Phys Rev B 44:943-954
- (1991) Phys. Rev. B. , vol.44 , pp. 943-954
- Anisimov, V.I.¹ Zaanen, J.² Andersen, O.K.³

24
- 0000337891
- Anisimov VI, Korotin MA, Zaanen J, Andersen OK (1992) Phys Rev Lett 68:345-348
- (1992) Phys. Rev. Lett. , vol.68 , pp. 345-348
- Anisimov, V.I.¹ Korotin, M.A.² Zaanen, J.³ Andersen, O.K.⁴

25
- 37549036261
- Castleton CWM, Kullgren J, Hermansson K (2007) J Chem Phys 127:244704
- (2007) J. Chem. Phys. , vol.127 , pp. 244704
- Castleton, C.W.M.¹ Kullgren, J.² Hermansson, K.³

26
- 0000742056
- Pederson MR, Heaton RA, Lin CC (1985) J Chem Phys 82:2688-2699
- (1985) J. Chem. Phys. , vol.82 , pp. 2688-2699
- Pederson, M.R.¹ Heaton, R.A.² Lin, C.C.³

27
- 26144450583
- Perdew JP, Zunger A (1981) Phys Rev B 23:5048
- (1981) Phys. Rev. B. , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

28
- 33746304734
- Hay PJ, Martin RL, Uddin J, Scuseria GE (2006) J Chem Phys 125:034712
- (2006) J. Chem. Phys. , vol.125 , pp. 034712
- Hay, P.J.¹ Martin, R.L.² Uddin, J.³ Scuseria, G.E.⁴

29
- 33846454331
- Da Silva JLF, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G (2007) Phys Rev B 75:045110-045121
- (2007) Phys. Rev. B. , vol.75 , pp. 045110-045121
- Da Silva, J.L.F.¹ Ganduglia-Pirovano, M.V.² Sauer, J.³ Bayer, V.⁴ Kresse, G.⁵

30
- 33846442083
- Andersson DA, Simak SI, Johansson B, Abrikosov IA, Skorodumova NV (2007) Phys Rev B 75:035106-035109
- (2007) Phys. Rev. B. , vol.75 , pp. 035106-035109
- Andersson, D.A.¹ Simak, S.I.² Johansson, B.³ Abrikosov, I.A.⁴ Skorodumova, N.V.⁵

31
- 15444366598
- Cococcioni M, de Gironcoli S (2005) Phys Rev B 71:035105
- (2005) Phys. Rev. B. , vol.71 , pp. 035105
- Cococcioni, M.¹ De Gironcoli, S.²

32
- 29444460327
- Fabris S, Vicario G, Balducci G, de Gironcoli S, Baroni S (2005) J Phys Chem B 109:22860-22867
- (2005) J. Phys. Chem. B. , vol.109 , pp. 22860-22867
- Fabris, S.¹ Vicario, G.² Balducci, G.³ De Gironcoli, S.⁴ Baroni, S.⁵

33
- 24144432327
- Jiang Y, Adams JB, van Schilfgaarde M (2005) J Chem Phys 123:1949189
- (2005) J. Chem. Phys. , vol.123 , pp. 1949189
- Jiang, Y.¹ Adams, J.B.² Van Schilfgaarde, M.³

34
- 34547509873
- Loschen C, Bromley ST, Neyman KM, Illas F (2007) J Phys Chem C 111:10142-10145
- (2007) J. Phys. Chem. C , vol.111 , pp. 10142-10145
- Loschen, C.¹ Bromley, S.T.² Neyman, K.M.³ Illas, F.⁴

35
- 52449115058
- Loschen C, Migani A, Bromley ST, Illas F, Neyman KM (2008) Phys Chem Chem Phys 10:5730-5738
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 5730-5738
- Loschen, C.¹ Migani, A.² Bromley, S.T.³ Illas, F.⁴ Neyman, K.M.⁵

36
- 12544258992
- Nolan M, Grigoleit S, Sayle DC, Parker SC, Watson GW (2005) Surf Sci 576:217-229
- (2005) Surf Sci. , vol.576 , pp. 217-229
- Nolan, M.¹ Grigoleit, S.² Sayle, D.C.³ Parker, S.C.⁴ Watson, G.W.⁵

37
- 0032025558
- Dudarev SL, Botton GA, Savrasov SY, Szotek Z, Temmerman WM, Sutton AP (1998) Phys Status Solidi A 166:429-443
- (1998) Phys. Status Solidi A , vol.166 , pp. 429-443
- Dudarev, S.L.¹ Botton, G.A.² Savrasov, S.Y.³ Szotek, Z.⁴ Temmerman, W.M.⁵ Sutton, A.P.⁶

38
- 77958023887
- Jiang Y, Adams JB, van Schilfgaarde M, Sharma R, Crozier PA (2005) Appl Phys Lett 87:2084324
- (2005) Appl. Phys. Lett. , vol.87 , pp. 2084324
- Jiang, Y.¹ Adams, J.B.² Van Schilfgaarde, M.³ Sharma, R.⁴ Crozier, P.A.⁵

39
- 12844286241
- Kresse G, Hafner J (1993) Phys Rev B 47:558-561
- (1993) Phys. Rev. B. , vol.47 , pp. 558-561
- Kresse, G.¹ Hafner, J.²

40
- 2442537377
- Kresse G, Furthmuller J (1996) Phys Rev B 54:11169-11186
- (1996) Phys. Rev. B. , vol.54 , pp. 11169-11186
- Kresse, G.¹ Furthmuller, J.²

41
- 25744460922
- Blochl PE (1994) Phys Rev B 50:17953-17979
- (1994) Phys. Rev. B. , vol.50 , pp. 17953-17979
- Blochl, P.E.¹

42
- 1642389124
- Skorodumova NV, Baudin M, Hermansson K (2004) Phys Rev B 69:075401
- (2004) Phys. Rev. B. , vol.69 , pp. 075401
- Skorodumova, N.V.¹ Baudin, M.² Hermansson, K.³

43
- 33746344370
- Yang SW, Gao L (2006) J Am Chem Soc 128:9330-9331
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 9330-9331
- Yang, S.W.¹ Gao, L.²

44
- 33845742654
- Chen MY, Zu XT, Xiang X, Zhang HL (2007) Physica B 389:263-268
- (2007) Physica B. , vol.389 , pp. 263-268
- Chen, M.Y.¹ Zu, X.T.² Xiang, X.³ Zhang, H.L.⁴

45
- 0034630979
- Tsunekawa S, Fukuda T, Kasuya A (2000) Surf Sci 457: L437-L440
- (2000) Surf Sci. , vol.457
- Tsunekawa, S.¹ Fukuda, T.² Kasuya, A.³

46
- 33750526664
- Dutta P, Pal S, Seehra MS, Shi Y, Eyring EM, Ernst RD (2006) Chem Mater 18:5144-5146
- (2006) Chem. Mater. , vol.18 , pp. 5144-5146
- Dutta, P.¹ Pal, S.² Seehra, M.S.³ Shi, Y.⁴ Eyring, E.M.⁵ Ernst, R.D.⁶

47
- 2342570944
- Yang ZX, Woo TK, Baudin M, Hermansson K (2004) J Chem Phys 120:7741-7749
- (2004) J. Chem. Phys. , vol.120 , pp. 7741-7749
- Yang, Z.X.¹ Woo, T.K.² Baudin, M.³ Hermansson, K.⁴

48
- 0037078667
- Skorodumova NV, Simak SI, Lundqvist BI, Abrikosov IA, Johansson B (2002) Phys Rev Lett 89:166601
- (2002) Phys. Rev. Lett. , vol.89 , pp. 166601
- Skorodumova, N.V.¹ Simak, S.I.² Lundqvist, B.I.³ Abrikosov, I.A.⁴ Johansson, B.⁵

49
- 0018430058
- Tuller HL, Nowick AS (1979) J Electrochem Soc 126:209-217
- (1979) J. Electrochem. Soc. , vol.126 , pp. 209-217
- Tuller, H.L.¹ Nowick, A.S.²

50
- 59149090521
- Ganduglia-Pirovano MV, Da Silva JLF, Sauer J (2009) Phys Rev Lett 102:026101-026104
- (2009) Phys. Rev. Lett. , vol.102 , pp. 026101-026104
- Ganduglia-Pirovano, M.V.¹ Silva, J.L.F.S.² Sauer, J.³

51
- 66749127416
- Li H-Y, Wang H-F, Gong X-Q, Guo Y-L, Guo Y, Lu G, Hu P (2009) Phys Rev B 79:193401-193404
- (2009) Phys. Rev. B. , vol.79 , pp. 193401-193404
- Li, H.-Y.¹ Wang, H.-F.² Gong, X.-Q.³ Guo, Y.-L.⁴ Guo, Y.⁵ Lu, G.⁶ Hu, P.⁷

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