Adsorption and dissociation of Cl 2 molecule on ZnO nanocluster

Applied Surface Science

Volumn 258, Issue 20, 2012, Pages 8171-8176

  Beheshtian, Javad ^a   Peyghan, Ali Ahmadi ^b   Bagheri, Zargham ^b  

^a SHAHID RAJAEE TEACHER TRAINING UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Chlorine gas; DFT; Electronic structure; Zinc oxide nanocluster

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON EMISSION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FIELD EMISSION; FREE ENERGY; GIBBS FREE ENERGY; II-VI SEMICONDUCTORS; MOLECULES; NANOCLUSTERS; SEMICONDUCTING ZINC COMPOUNDS; WIDE BAND GAP SEMICONDUCTORS; ZINC OXIDE;

CHLORINE GAS; ELECTRONIC PROPERTIES OF CLUSTERS; FERMI-LEVEL SHIFTS; GIBBS FREE ENERGY CHANGES; LOWER ENERGIES; P TYPE SEMICONDUCTOR; POTENTIAL BARRIERS; ZINC OXIDE NANOCLUSTER;

CHLORINE COMPOUNDS;

EID: 84862551902     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2012.05.016     Document Type: Article

References (33)

1. C.W. Cheng, C.M. Chen, and Y.C. Lee Laser surface treatment of screen-printed carbon nanotube emitters for enhanced field emission Applied Surface Science 255 2009 5770 5774
2. G.R. Gu, and T. Ito Field emission characteristics of thin-metal-coated nano-sheet carbon films Applied Surface Science 257 2011 2455 2460
3. 2 nanotube arrays Applied Surface Science 257 2011 4057 4081
4. N. Barsan, D. Koziej, and U. Weimar Metal oxide-based gas sensor research: How to? Sensors & Actuators B: Chemical 121 2007 18 35
5. O.K. Tan, W. Cao, Y. Hu, and W. Zhu Nano-structured oxide semiconductor materials for gas-sensing applications Ceramics International 30 2004 1127 1133
6. I.E. Wachs Molecular engineering of supported metal oxide catalysts Chemical Engineering Science 45 1990 2561 2565
7. 2 on Li atoms deposited on MgO (1 0 0) surface: DFT calculations Applied Surface Science 257 2011 6049 6058
8. J. Beheshtian, M. Kamifiroozi, Z. Bagheri, and A. Ahmadi Computational study of CO and NO adsorption on magnesium oxide nanotubes Physica E 44 2011 546 549
9. 2 (0 0 1) slab Surface Science 11-12 2010 1029 1033
10. Y.L. Wu, A.I.Y. Tok, F.Y.C. Boey, X.T. Zeng, and X.H. Zhang Surface modification of ZnO nanocrystals Applied Surface Science 253 2007 5473 5479
11. 2 chemisorption onto non-polar ZnO surfaces Sensors & Actuators B: Chemical 142 2009 179 184
12. J. Duan, X. Huang, and E. Wang PEG-assisted synthesis of ZnO nanotubes Materials Letters 60 2006 1918 1921
13. H.Y. Bae, and G.M. Choi Electrical and reducing gas sensing properties of ZnO and ZnO-CuO thin films fabricated by spin coating method Sensors & Actuators B: Chemical 55 1999 47 54
14. A.W. Grant, A. Jamieson, and C.T. Campbell Adsorption of chlorine on ZnO(0 0 0 1)-Zn and co-adsorption with HCOOH Surface Science 458 2000 71 79
15. D.R. Patil, and L.A. Patil Room temperature chlorine gas sensing using surface modified ZnO thick film resistors Sensors & Actuators B: Chemical 123 2007 546 553
16. J. Beheshtian, M. Baei, and A. Ahmadi Peyghan Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes Surface Science 606 2012 981 985
17. n=3-5 clusters: a theoretical study Journal of Molecular Structure: THEOCHEM 758 2006 9 15
18. x clusters Chemical Physics Letters 423 2006 212 214
19. X.D. Gao, X.M. Li, and W.D. Yu Synthesis and optical properties of ZnO nanocluster porous films deposited by modified SILAR method Applied Surface Science 229 2004 275 281
20. 2 O on ZnO nanoclusters by first principle calculations Chemical Physics Letters 507 2011 111 116
21. A.D. Becke Density-functional exchange-energy approximation with correct asymptotic behavior Physical Review A 38 1988 3098 3100
22. C. Lee, W. Yang, and R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B 37 1988 785 789
23. B. Miehlich, A. Savin, H. Stoll, and H. Preuss Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr Chemical Physics Letters 157 1989 200 206
24. T.H. Dunning Jr., and P.J. Hay H.F. Schaefer III Modern Theoretical Chemistry vol. 3 1976 Plenum New York 1 28
25. W.R. Wadt, and P.J. Hay Ab initio effective core potentials for molecular calculations - potentials for main group elements Na to Bi Journal of Chemical Physics 82 1985 284 298
26. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery General atomic and molecular electronic structure system Journal of Computational Chemistry 14 1993 1347 1363
27. N.M. O'Boyle, A.L. Tenderholt, and K.M. Langner cclib: a library for package-independent computational chemistry algorithms Journal of Computational Chemistry 29 2008 839 845
28. A. Ahmadi, N.L. Hadipour, M. Kamfiroozi, and Z. Bagheri Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde Sensors & Actuators B: Chemical 161 2012 1025 1029
29. 3 at the open ends of boron nitride nanotubes: a DFT study Structural Chemistry 22 2011 183 188
30. 12 nanocluster Microelectronics Journal 42 2011 1400 1403
31. 12 fullerene-like nanocluster Computation Materials Science 54 2012 115 118
32. S. Li Semiconductor Physical Electronics 2nd ed. 2006 Springer USA
33. B.J. Hopkins, and P.A. Taylor The interaction of chlorine with the ZnO(0 0 0 1)-Zn surface: a LEED, Auger and work function study Journal of Physics C: Solid State Physics 9 1975 571 578