Adsorption of Ge nanowire with 3d transition metals: A density-functional theory study

Materials Chemistry and Physics

Volumn 124, Issue 2-3, 2010, Pages 1113-1120

  Pang, Qing ^a   Zhang, Yan ^b   Zhang, Jian Min ^a   Xu, Ke Wei ^c  

^a SHAANXI NORMAL UNIVERSITY   (China)

^b LABORATOIRE STRUCTURES   (France)

^c XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

Adsorption; Density functional theory calculations; Ge nanowire; Transition metals

Indexed keywords

3D TRANSITION METALS; A-DENSITY; CO ADSORPTION; CR ADSORPTIONS; CU ADSORPTION; DENSITY OF STATE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC AND MAGNETIC PROPERTIES; FERROMAGNETIC METAL; FERROMAGNETIC SEMICONDUCTOR; FERROMAGNETIC WIRES; GERMANIUM NANOWIRES; HALF METALS; HALF-METALLIC; NONMAGNETIC METALS; POTENTIAL APPLICATIONS; QUASI-ONE-DIMENSIONAL; SPINTRONICS DEVICE; WEAK BONDING;

ADATOMS; BINDING ENERGY; CHROMIUM; DENSITY FUNCTIONAL THEORY; FERROMAGNETIC MATERIALS; FERROMAGNETISM; GAS ADSORPTION; GERMANIUM; MAGNETIC PROPERTIES; MANGANESE; MANGANESE COMPOUNDS; METALS; NANOWIRES; PASSIVATION; SCANDIUM; STRONTIUM COMPOUNDS; TIME VARYING SYSTEMS; WAVE FUNCTIONS; WIRE; ZINC;

COPPER;

EID: 77957828613     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2010.08.043     Document Type: Article

References (30)

1. H. Pettersson, J. Trägrdh, A.I. Persson, L. Landin, D. Hessman, and L. Samuelson Nano Lett. 6 2006 229
2. Y.M. Niquet, A. Lherbier, N.H. Quang, M.V. Fernández-Serra, X. Blase, and C. Delerue Phys. Rev. B 73 2006 165319
3. D. Wang, Q. Wang, A. Javey, R. Tu, and H. Dai Appl. Phys. Lett. 83 2003 22
4. J. Wang, E. Polizzi, A. Ghosh, S. Datta, and M. Lundstrom Appl. Phys. Lett. 87 2005 043101
5. C.T. Black Appl. Phys. Lett. 87 2005 163116
6. Y. Cui, Q. Wei, H. Park, and C.M. Lieber Science 293 2001 1289
7. Y. Huang, X. Duan, Y. Cui, L.J. Lauhon, K.-H. Kim, and C.M. Lieber Science 294 2001 1313
8. A. Alguno, N. Usami, T. Ujihara, K. Fujiwara, G. Sazaki, and Y.S.K. Nakajima Appl. Phys. Lett. 83 2003 1258
9. D. Wang, and H. Dai Angew. Chem. Int. Ed. Engl. 41 2002 24
10. A. Kramer, M. Albrecht, T. Boeck, T. Remmele, P. Schramm, and R. Fornari Superlattices Microstruct. 46 2009 277
11. S. Mathur, H. Shen, V. Sivakov, and U. Werner Chem. Mater. 16 2004 2449
12. R. Kagimura, R. Nunes, and H. Chacham Phys. Rev. Lett. 95 2005 115502
13. M. Bruno, M. Palummo, S. Ossicini, and R.D. Sole Surf. Sci. 601 2007 2707
14. M. Bruno, M. Palummo, A. Marini, R.D. Sole, V. Olevano, A. Kholod, and S. Ossicini Phys. Rev. B 72 2005 153310
15. H. Peelaers, B. Partoens, and F.M. Peeters Appl. Phys. Lett. 90 2007 263103
16. D. Medaboina, V. Gade, S.K.R. Patil, and S.V. Khare Phys. Rev. B 76 2007 205327
17. A. Paul, and B. Sanyal Phys. Rev. B 79 2009 214438
18. S. Picozzi, A. Continenza, and A.J. Freeman Phys. Rev. B 70 2004 235205
19. A.J.R. da Silva, A. Fazzio, R.R. dos Santos, and L.E. Oliveira Phys. Rev. B 72 2005 125208
20. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 R558
21. J. Kresse, and Furthmüller Comput. Mater. Sci. 6 1996 15
22. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
23. G. Kresse, and D. Joubert Phys. Rev. 59 1999 1758
24. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
25. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5118
26. C. Kittel Introduction to Solid State Physics 2nd ed. 1976 John Wiley & Sons
27. In addition to the bridge site of two pentagons (BP), there is the other in-equivalent bridge site of the adjacent pentagons, and two in-equivalent bridge sites of the adjacent hexagon and pentagon. Our test calculations indicated that these bridge sites are not stable sites for adatom.
28. C.E. Moore Atomic Energy Levels 1971 U.S. National Bureau of Standards Washington, DC
29. E. Durgun, S. Dag, S. Ciraci, and O. Gülseren J. Phys. Chem. B 108 2004 575
30. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 1505