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
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.
收稿日期: 2014-12-23
出版日期: 2015-06-30
:
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 2007 Proc. Natl. Acad. Sci. U.S.A. 104 9204 2004 Phys. Rev. B 70 165402 Bimetallic Catalyst (New York: Wiley)Handbook Heterogeneous Catalysis (Munich: Wiley-VCH)1996 Surf. Sci. Rep. 24 223 2001 Appl. Catal. A 222 31 2001 Phys. Chem. Chem. Phys. 3 337 2014 Chin. Phys. B 23 078101 2014 Chin. Phys. B 23 026802 2013 Chin. Phys. B 22 057105 2012 Chin. Phys. B 21 028101 2010 Chin. Phys. B 19 067303 2003 Chin. Phys. B 12 796 Acta Phys. Sin. 62 087302 (in Chinese)Acta Phys. Sin. 61 217303 (in Chinese)Acta Phys. Sin. 61 087201 (in Chinese)2011 Chin. Phys. Lett. 28 127306 2009 Vacuum 84 13 2006 Phys. Rev. B 74 035433 1964 Phys. Rev. 136 B864 1965 Phys. Rev. 140 A1133 1993 Phys. Rev. B 47 558 1996 Comput. Mater. Sci. 6 15 1996 Phys. Rev. B 54 11169 1994 Phys. Rev. B 50 17953 1999 Phys. Rev. B 59 1758 1992 Phys. Rev. B 45 13244 1976 Phys. Rev. B 13 5188 1989 Phys. Rev. B 40 3616 2005 Phys. Rev. B 72 113409 2007 Science 316 1594 2010 Phys. Rev. B 81 245425 2010 Phys. Rev. Lett. 105 066101 1994 Surf. Sci. 302 81 1976 Surf. Sci. 55 427 2010 J. Phys.: Condens. Matter 22 015001 2011 Chin. Phys. Lett. 28 047302 1989 Surf. Sci. 222 451
[1]
.
[2]
.
[3]
.
[4]
.
[5]
.
[6]
A. Ozturk** , R. Suleymanli, B. Aktas, A. Teber. Effect of Thin Metallic Layers on the Refractive Index of a Multilayer System
[7]
HUANG Ji-Jie;WANG Yu-Ping;LU Jian-Guo**;GONG Li;YE Zhi-Zhen
. Transparent Conductive Al-Doped ZnO/Cu Bilayer Films Grown on Polymer Substrates at Room Temperature
[8]
SUN Hong-Cheng;XU Jun**;LIU Yu;MU Wei-Wei;XU Wei;LI Wei;CHEN Kun-Ji
. Subband Light Emission from Phosphorous-Doped Amorphous Si/SiO2 Multilayers at Room Temperature
[9]
XIA Zheng-Yue;HAN Pei-Gao;XU Jun;CHEN De-Yuan;WEI De-Yuan;MA Zhong-Yuan;CHEN Kun-Ji;XU Ling;HUANG Xin-Fan. Hydrogen Passivation Effect on Enhanced Luminescence from Nanocrystalline Si/SiO2 Multilayers
[10]
MA Zhong-Yuan; HAN Pei-Gao;LI Wei;CHEN De-Yuan;WEI De-Yuan;QIAN Bo;LI Wei;XU Jun;XU Ling;HUANG Xin-Fan; CHEN Kun-Ji;FENG Duan. Correlation between Light Emissions from Amorphous-Si:H/SiO2 and nc-Si/SiO2 Multilayers
[11]
KONG Wei-Jin;SHEN Zi-Cai;SHEN Jian;SHAO Jian-Da;FAN Zheng-Xiu. Investigation of Laser-Induced Damage on Multi-Layer Dielectric Gratings
[12]
LIN Ying-Bin;HUANG Zhi-Gao;DU You-Wei. Numerical Calculation of Kerr Spectra for Magnetic Granular Films
[13]
CHEN Li-Xue;KIM Dalwoo;SONG Ying-Lin;DING Wei-Qiang;LI Wen-Hui;LIU Shu-Tian. Localization and Threshold of Bistable Switching by Gap-Edge Shifting
[14]
WANG Xiang;LI Zuo-Yi;LI Zhen;CAI Chang-Bo;HUANG Zhi-Xin;LIAO Hong-Wei;WANG Hao-Min;LIN Geng-Qi. Magnetic Exchange-Coupled Sm(Co,R)/Cr (R = Al, Si, Ti, Nb, Cu) Series Films for Ultrahigh-Density Longitudinal Recording Media
2015, Vol. 32 
