Theoretical study of adsorption of propanethiol on Au(111) surface at different coverages

Ran Run-Xin; Fan Xiao-Li; Yang Yong-Liang; Fang Xiao-Liang

doi:10.7498/aps.62.223101

Abstract

By applying the first-principles method based on the density functional theory, we study the non-dissociative adsorption of C3H7SH molecule and the dissociated adsorption of C3H7S group both on Au(111) surface at five kinds of coverages (1/16, 2/16, 3/16, 4/16, 1/3). It is found that both the tilt angle and the adsorption energy are affected by coverage. When the coverage increases to 1/3, the tilt angle of the molecular axis reduces 6°–10°, and the adsorption energy reduces 0.21 eV. At a saturated coverage, the absorption properties are especially studied for three Au(111) surface structures of (3×3), (2√3×2√3 ight)R30° and 2√3×3. For the non-dissociative adsorption of C3H7SH at the saturated coverage, both the adsorption configurations and adsorption energies are almost the same for the three surface structures. But for the dissociated C3H7S group, the adsorption energies of surface structures of (2√3×2√3 ight)R30° and 2√3×3 are about 0.05-0.07 eV higher than that of the (3×3) surface structure. Effects of the van der Waals interaction on the adsorption configuration and energy are investigated by the DFT-D2 method. For the non-dissociative adsorption of C3H7SH/Au(111) system at a saturated coverage of 1/3, the van der Waals interaction reduces the interaction distance between the adsorbate and the substrate, and corrects the adsorption energy by 0.53 eV, which is close to experimental result.

Keywords:

Authors and contacts

1.
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 20903075, 21273172) and the Program of Introducing Talents of Discipline to Universities, China (111 Project) (Grant No. B08040).

References

[1]	Ulman A 1996 Chem. Rev. 96 1533
[2]	Schreiber F 2000 Prog. Surf. Sci. 65 151
[3]	Schreiber F 2004 J. Phys.: Condens. Matter 16 R881
[4]	Love J C, Estroff L A, Kriebel J K, Nuzzo R G, Whitesides G M 2005 Chem. Rev. 105 1103
[5]	Nenchev G, Diaconescu B, Hagelberg F, Pohl K 2009 Phys. Rev. B 80 081401
[6]	Nuzzo R G, Allara D L 1983 J. Am. Chem. Soc. 105 4481
[7]	Yang S R, Ren S L, Zhang J Y, Zhang X S 2001 Chem. J. Chin. Univ. 22 470 (in Chinese) [杨生荣, 任嗣利, 张俊彦, 张绪寿 2001 高等学校化学学报 22 470]
[8]	Schreiber F, Eberhardt A, Leung T Y B, Schwartz P, Wetterer S M, Lavrich D J, Berman L, Fenter P, Eisenberger P, Scoles G 1998 Phys. Rev. B 57 12476
[9]	Vericat C, Vela M E, Benitez G, Carro P, Salvarezza R C 2010 Chem. Soc. Rev. 39 1805
[10]	Xu S, Cruchon S J N, Garno J C, Liu G Y, Jennings G K, Yong T H, Laibinis P E 1998 J. Chem. Phys. 108 5002
[11]	Poirier G E, Pylant E D 1996 Science 272 1145
[12]	Yamada R, Uosaki K 1998 Langmuir 14 855
[13]	Wu T Q, Wang X Y, Jiao Z W, Luo H L, Zhu P 2013 Acta Phys. Sin. 62 186301 (in Chinese) [吴太权, 王新燕, 焦志伟, 罗宏雷, 朱萍 2013 物理学报 62 186301]
[14]	Li M, Zhang J Y, Zhang Y, Wang T M 2012 Chin. Phys. B 21 067302
[15]	Niu W X, Zhang H 2012 Chin. Phys. B 21 026802
[16]	Hu M, Wang W D, Zeng P, Zeng J, Qin Y X 2012 Chin. Phys. B 21 023101
[17]	Yourdshahyan Y, Zhang H, Rappe A M 2001 Phys. Rev. B 63 081405
[18]	Ran R X, Fan X L, Liu Y, Yang Y L 2013 Acta Chim. Sin. 71 829 (in Chinese) [冉润欣, 范晓丽, 刘燕, 杨永良 2013 化学学报 71 829]
[19]	Luque N B, Santos E, Andres J, Tielens F 2011 Langmuir 27 14514
[20]	Tielens F, Santos E 2010 J. Phys. Chem. C 114 9444
[21]	Carla A A, Earl L S, Marc D P 1992 J. Am. Chem. Soc. 114 1222
[22]	Touzov I, Gorman C B 1997 J. Phys. Chem. B 101 5263
[23]	Li B, Bao S N, Cao P L, Zhuang Y Y 2003 Acta Phys. Sin. 52 202 (in Chinese) [李波, 鲍世宁, 曹培林, 庄友谊 2003 物理学报 52 202]
[24]	Yourdshahyan Y, Rappe A M 2002 J. Chem. Phys. 117 825
[25]	Grimme S 2004 J. Comput. Chem. 25 1463
[26]	Grimme S 2006 J. Comput. Chem. 27 1787
[27]	Grimme S, Antony J, Ehrlich S, Krieg H 2010 J. Chem. Phys. 132 154104
[28]	Dion M, Rydberg H, Schroder E, Langreth D C, Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
[29]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 B864
[30]	Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[31]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[32]	Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[33]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[34]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[35]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[36]	Blochl P E 1994 Phys. Rev. B 50 17953
[37]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[38]	Nara J, Higai S, Morikawa Y, Ohno T 2004 J. Chem. Phys. 120 6705
[39]	Fan X L, Chi Q, Liu C, Lau W M 2012 J. Phys. Chem. C 116 1002
[40]	Min J X, Fan X L, Cheng Q Z, Chi Q 2011 Acta Chim. Sin. 69 789 (in Chinese) [闵家祥, 范晓丽, 程千忠, 池琼 2011 化学学报 69 789]
[41]	Lustemberg P G, Martiarena M L, Martínez A E, Busnengo H F 2008 Langmuir 24 3274
[42]	Wang J G, Selloni A 2007 J. Phys. Chem. C 111 12149
[43]	Carro P, Pensa E, Vericat C, Salvarezza R C 2013 J. Phys. Chem. C 117 2160
[44]	Wu X X, Wang Q E, Wang F H, Zhou Y S 2010 Acta Phys. Sin. 59 7278 (in Chinese) [吴小霞, 王乾恩, 王福合, 周云生 2010 物理学报 59 7278]
[45]	Zeng Z H, Deng H Q, Li W X, Hu W Y 2006 Acta Phys. Sin. 55 3157 (in Chinese) [曾振华, 邓辉球, 李微雪, 胡望宇 2006 物理学报 55 3157]
[46]	Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张建敏, 陈志高, 黄志高 2009 物理学报 58 1924]
[47]	Lavrich D J, Wetterer S M, Bernasek S L, Scoles G 1998 J. Phys. Chem. B 102 3456

Cited By

[1]	Ulman A 1996 Chem. Rev. 96 1533
[2]	Schreiber F 2000 Prog. Surf. Sci. 65 151
[3]	Schreiber F 2004 J. Phys.: Condens. Matter 16 R881
[4]	Love J C, Estroff L A, Kriebel J K, Nuzzo R G, Whitesides G M 2005 Chem. Rev. 105 1103
[5]	Nenchev G, Diaconescu B, Hagelberg F, Pohl K 2009 Phys. Rev. B 80 081401
[6]	Nuzzo R G, Allara D L 1983 J. Am. Chem. Soc. 105 4481
[7]	Yang S R, Ren S L, Zhang J Y, Zhang X S 2001 Chem. J. Chin. Univ. 22 470 (in Chinese) [杨生荣, 任嗣利, 张俊彦, 张绪寿 2001 高等学校化学学报 22 470]
[8]	Schreiber F, Eberhardt A, Leung T Y B, Schwartz P, Wetterer S M, Lavrich D J, Berman L, Fenter P, Eisenberger P, Scoles G 1998 Phys. Rev. B 57 12476
[9]	Vericat C, Vela M E, Benitez G, Carro P, Salvarezza R C 2010 Chem. Soc. Rev. 39 1805
[10]	Xu S, Cruchon S J N, Garno J C, Liu G Y, Jennings G K, Yong T H, Laibinis P E 1998 J. Chem. Phys. 108 5002
[11]	Poirier G E, Pylant E D 1996 Science 272 1145
[12]	Yamada R, Uosaki K 1998 Langmuir 14 855
[13]	Wu T Q, Wang X Y, Jiao Z W, Luo H L, Zhu P 2013 Acta Phys. Sin. 62 186301 (in Chinese) [吴太权, 王新燕, 焦志伟, 罗宏雷, 朱萍 2013 物理学报 62 186301]
[14]	Li M, Zhang J Y, Zhang Y, Wang T M 2012 Chin. Phys. B 21 067302
[15]	Niu W X, Zhang H 2012 Chin. Phys. B 21 026802
[16]	Hu M, Wang W D, Zeng P, Zeng J, Qin Y X 2012 Chin. Phys. B 21 023101
[17]	Yourdshahyan Y, Zhang H, Rappe A M 2001 Phys. Rev. B 63 081405
[18]	Ran R X, Fan X L, Liu Y, Yang Y L 2013 Acta Chim. Sin. 71 829 (in Chinese) [冉润欣, 范晓丽, 刘燕, 杨永良 2013 化学学报 71 829]
[19]	Luque N B, Santos E, Andres J, Tielens F 2011 Langmuir 27 14514
[20]	Tielens F, Santos E 2010 J. Phys. Chem. C 114 9444
[21]	Carla A A, Earl L S, Marc D P 1992 J. Am. Chem. Soc. 114 1222
[22]	Touzov I, Gorman C B 1997 J. Phys. Chem. B 101 5263
[23]	Li B, Bao S N, Cao P L, Zhuang Y Y 2003 Acta Phys. Sin. 52 202 (in Chinese) [李波, 鲍世宁, 曹培林, 庄友谊 2003 物理学报 52 202]
[24]	Yourdshahyan Y, Rappe A M 2002 J. Chem. Phys. 117 825
[25]	Grimme S 2004 J. Comput. Chem. 25 1463
[26]	Grimme S 2006 J. Comput. Chem. 27 1787
[27]	Grimme S, Antony J, Ehrlich S, Krieg H 2010 J. Chem. Phys. 132 154104
[28]	Dion M, Rydberg H, Schroder E, Langreth D C, Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
[29]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 B864
[30]	Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[31]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[32]	Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[33]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[34]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[35]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[36]	Blochl P E 1994 Phys. Rev. B 50 17953
[37]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[38]	Nara J, Higai S, Morikawa Y, Ohno T 2004 J. Chem. Phys. 120 6705
[39]	Fan X L, Chi Q, Liu C, Lau W M 2012 J. Phys. Chem. C 116 1002
[40]	Min J X, Fan X L, Cheng Q Z, Chi Q 2011 Acta Chim. Sin. 69 789 (in Chinese) [闵家祥, 范晓丽, 程千忠, 池琼 2011 化学学报 69 789]
[41]	Lustemberg P G, Martiarena M L, Martínez A E, Busnengo H F 2008 Langmuir 24 3274
[42]	Wang J G, Selloni A 2007 J. Phys. Chem. C 111 12149
[43]	Carro P, Pensa E, Vericat C, Salvarezza R C 2013 J. Phys. Chem. C 117 2160
[44]	Wu X X, Wang Q E, Wang F H, Zhou Y S 2010 Acta Phys. Sin. 59 7278 (in Chinese) [吴小霞, 王乾恩, 王福合, 周云生 2010 物理学报 59 7278]
[45]	Zeng Z H, Deng H Q, Li W X, Hu W Y 2006 Acta Phys. Sin. 55 3157 (in Chinese) [曾振华, 邓辉球, 李微雪, 胡望宇 2006 物理学报 55 3157]
[46]	Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张建敏, 陈志高, 黄志高 2009 物理学报 58 1924]
[47]	Lavrich D J, Wetterer S M, Bernasek S L, Scoles G 1998 J. Phys. Chem. B 102 3456

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Vol. 62, Issue 22 - 2013-11-20

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