| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru(0001) Films |
| WU Ming-Yi, JIA Yu, SUN Qiang** |
International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001
|
|
| Cite this article: |
|
WU Ming-Yi, JIA Yu, SUN Qiang 2015 Chin. Phys. Lett. 32 067302 |
|
|
|
|
Abstract We carry out first-principles calculations of Ru(0001) films up to 30 monolayers (MLs) to study the quantum size effect (QSE) of Ru films for two cases: the freestanding Ru films and Ru films on Pt(111) substrates. Our studies show that the properties of these films (surface energy, work-function, charge density decay length in a vacuum and chemical reactivity) exhibit pronounced oscillatory behavior as a function of the film thickness, with an oscillation period of about four MLs for both cases due to the relationship of the match between the Fermi wave vector and the film thickness. Due to the localization of d-electron of Ru films, these quantum oscillations almost disappear when the thickness of the film is more than ～20 ML for the free standing Ru films, while for the Ru films on Pt substrates the oscillations disappear quickly when the thickness of the film is beyond ～13 ML. Our results reveal that the stability and reactivity of the Ru films could be tailored through QSE and the Ru bilayer grown on Pt substrates observed in the experiment is also related to the effect.
|
|
|
Received: 23 December 2014
Published: 30 June 2015
|
|
| PACS: |
73.21.Ac
|
(Multilayers)
|
| |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
73.61.-r
|
(Electrical properties of specific thin films)
|
| |
73.30.+y
|
(Surface double layers, Schottky barriers, and work functions)
|
|
|
|
|
|
[1] Aballe L, Barinov A, Locatelli A, Heun S and Kiskinova M 2004 Phys. Rev. Lett. 93 196103
[2] Ma X, Jiang P, Qi Y, Jia J, Yang Y, Duan W, Li W X, Bao X, Zhang S B and Xue Q K 2007 Proc. Natl. Acad. Sci. U.S.A. 104 9204
[3] Danese A G, Curti F G and Bartynski R A 2004 Phys. Rev. B 70 165402
[4] Sinfelt J H 1983 Bimetallic Catalyst (New York: Wiley)
[5] Ertl G, Kn?zinger H and Weitkamp J 1997 Handbook Heterogeneous Catalysis (Munich: Wiley-VCH)
[6] Cuenya B R and Behafarid F 1996 Surf. Sci. Rep. 24 223
[7] Ponec V 2001 Appl. Catal. A 222 31
[8] Hoster H, Iwasita T, Baumg?rtner H and Vielstich W 2001 Phys. Chem. Chem. Phys. 3 337
[9] Shen X Q, Liu H B, Wang Z, Qian X Y, Jing M X and Yang X C 2014 Chin. Phys. B 23 078101
[10] Liu H L, Liu Y, Wang T and Ao Z M 2014 Chin. Phys. B 23 026802
[11] Liu B, Zhang S, Yin J Y, Zhang X W, Dun S B, Feng Z H and Cai S J 2013 Chin. Phys. B 22 057105
[12] Wei C Y, Shen X Q and Song F Z 2012 Chin. Phys. B 21 028101
[13] Liu J Q and Gong Z Q 2010 Chin. Phys. B 19 067303
[14] Zhang F J, Song C A and Peng Y Q 2003 Chin. Phys. B 12 796
[15] Liu B Q, Lan L F, Zou J H and Peng J B 2013 Acta Phys. Sin. 62 087302 (in Chinese)
[16] Liu Z, Zhao Z F, Guo H M and Wang Y Q 2012 Acta Phys. Sin. 61 217303 (in Chinese)
[17] Yang F J and Ban S L 2012 Acta Phys. Sin. 61 087201 (in Chinese)
[18] Huang J J, Wang Y P, Lu J G, Gong L and Ye Z Z 2011 Chin. Phys. Lett. 28 127306
[19] Bergbreiter A, Berkó A, Erne P M, Hoster H E and Behm R J 2009 Vacuum 84 13
[20] Jia Y, Wu B, Weitering H H and Zhang Z 2006 Phys. Rev. B 74 035433
[21] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[22] Kohn W and Sham L 1965 Phys. Rev. 140 A1133
[23] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[24] Kresse G and Futhmüller J 1996 Comput. Mater. Sci. 6 15
[25] Kresse G and Futhmüller J 1996 Phys. Rev. B 54 11169
[26] Bl?ch P E 1994 Phys. Rev. B 50 17953
[27] Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
[28] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[29] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[30] Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616
[31] ?zer M M, Jia Y, Wu B, Zhang Z and Weitering H H 2005 Phys. Rev. B 72 113409
[32] ?zer M M, Jia Y, Zhang Z, Thompson J R and Weitering H H 2007 Science 316 1594
[33] Jia Y, Wang S Y, Chen W G, Sun Q, Weitering H H and Zhang Z 2010 Phys. Rev. B 81 245425
[34] Jia Y, Wu B, Li C, Einstein T L, Weitering H H and Zhang Z 2010 Phys. Rev. Lett. 105 066101
[35] Feibelman P J and Houston J E 1994 Surf. Sci. 302 81
[36] Schulte F K 1976 Surf. Sci. 55 427
[37] Aballe L, Barinov A, Stoji? N, Binggeli N, Mentes T O, Locatelli A and Kiskinova 2010 J. Phys.: Condens. Matter 22 015001
[38] Li M, Jin H B, Li J M, Sun Q and Jia Y 2011 Chin. Phys. Lett. 28 047302
[39] Lindroos M, Pfnür H, Held G and Menzel D 1989 Surf. Sci. 222 451 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
