| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si(100)-(2×1) Surface |
| TANG Chun-Mei1,2, DENG Kai-Ming1,2, CHEN Xuan1,2, XIAO Chuan-Yun1,2, LIU Yu-Zhen1,2, LI Qun-Xiang2 |
| 1Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 2100942Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026 |
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| Cite this article: |
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TANG Chun-Mei, DENG Kai-Ming, CHEN Xuan et al 2009 Chin. Phys. Lett. 26 076801 |
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Abstract The structural and electronic properties of the 0.5ML-terminated allyl mercaptan (ALM)/Si(100)-(2×1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5ML-terminated ALM/Si(100)-(2×1) surface is 3.36eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2×1), the clean Si(100)-(2×1), and the fully-terminated H/Si(100)-(2×1) surfaces have the nature of an indirect band gap semiconductor. The highest occupied molecular orbital is dominated by the ALM, confirming the mechanism proposed by Hossain for its chain reaction.
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| Keywords:
68.43.Bc
71.20.-b
71.15.Mb
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Received: 06 February 2009
Published: 02 July 2009
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| PACS: |
68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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[1] Masri P 2002 Surf. Sci. Rep. 48 1
[2] Bent S F 2002 J. Phys. Chem. B 106 2830
[3] Bent S F 2002 Surf. Sci. 500 879
[4] Basu R, Guisinger N P, Greene M E and Hersam M C 2004 Appl. Phys. Lett. 85 2619
[5] Wolkow R A 1999 Annu. Rev. Phys. Chem. 50 413
[6] Okawa Y and Aono M 2001 J. Chem. Phys. 1152317
[7] Kruse P, Johnson E R, DiLabio G A and Wolkow R A 2002 Nano. Lett. 2 807
[8] Hossain M Z, Kato H S and Kawai M 2005 J. Am. Chem.Soc. 127 15030
[9] Lopinski G P, Wayner D D M and Wolkow R A 2000 Nature 406 48
[10] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[11] Wang X C, Zhang J H, Wen Y H and Zhu Z Z 2009 Chin.Phys. Lett. 26 016802
[12] Bl\"{ochl P E 1994 Phys. Rev. B 50 17953
[13] Pei X Y, Yang X P and Dong J M 2006 Phys. Rev. B 73 195417
[14] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865
[15] \^{Stich I, Car R, Parrinello M and Baroni S 1989 Phys. Rev. B 39 4997
[16] Nicolay G, Reinert F, H\"{ufner S and Blaha P 2001 Phys. Rev. B 65 033407
[17] Kr\'{cmar M and Fu C L 2003 Phys. Rev. B 68115404
[18] Errico L A, Fabricius G, Renter\'{la M, Presa P D L andForker M 2002 Phys. Rev. Lett. 89 055503
[19] Kresse G and Joubert D 1999 Phys. Rev. B 591758
[20] Kr\"{uger P and Pollmann J 1993 Phys. Rev. B 47 1898
[21] Ciston J, Marks L D, Feidenhans R, Bunk O, FalkenbergandG and Lauridsen E M 2006 Phy. Rev. B 74 085401
[22] Romero A H, Sbraccia C and Silvestrelli P L 2004 J.Chem. Phys. 120 9745
[23] Droogenbroeck J V, Tersago K, Alsenoy C V and Blockhuys F2004 Chem. Phys. Lett. 399 516
[24] Cakmak M and Srivastava G P 1999 Phys. Rev. B 60 5497
[25] Orita H and Naotsugu I 2004 Surf. Sci 550 177
[26] Preuss M, Schmidt W G and Bechstedt F 2004 J. Phys.Chem. B 108 7809
[27] Hortamani M, Wu H, Kratzer P and Scheffler M 2006 Phys. Rev. B 74 205305 |
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