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CO molecules adsorbed on the Wn clusters are systematically investigated by using density functional theory at the B3LYP/LANL2DZ level.The result indicates that the ground state structures of WnCO clusters are generated when CO molecules are adsorbed on Wn clusters or anionic cluster. We find that among the molecular adsorption states exists mainly the form of end-on type geometry, and that the bridge site adsorption type geometry plays a supplementary role. On the face, the adsorption is a non-dissociative adsorption. The CO bond length increases 0.1200.123 nm in WnCO cluster (compared with 0.116 nm in free CO molecule), which demonstrates that the CO molecules are activated. The stability analysis shows that W3CO and W5CO clusters are more stable than other clusters; natural bond orbital (NBO) analysis indicate that the interaction between W atom and CO molecule is primarily contributed by hybridization of molecular orbits within CO and 6s, 5d, 6p and 6d orbits of W atoms.
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Keywords:
- Wn (n= 16) clusters /
- ground state structures /
- stability /
- electronic properties
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[2] Daniel M C, Astruc D 2004 Chem. Rev. 104 293
[3] Liang P, Wang L, Xiong S Y, Dong Q M, Li X Y 2012 Acta Phys. Sin. 61 053101 (in Chinese) [梁培, 王乐, 熊斯雨, 董前民, 李晓艳 2012 物理学报 61 053101]
[4] Liang T, Flynn S D, Morrison A M, Douberly G E 2011 J. Phys. Chem. A 115 7437
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[6] Wang Y J, Wang C Y, Wang S Y 2011 Chin. Phys. B 20 036801
[7] Ferrin P, Kandoi S, Nilekar A U, Mavrikakis M 2012 Surf. Sci. 606 679
[8] Li M, Zhang J Y, Zhang Y, Wang T M 2012 Chin. Phys. B 21 067302
[9] Tian F Y, Shen J 2011 Chin. Phys. B 20 123101
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[11] Xi Y J, Li Y, Wu D, Li Z R 2012 Comput. Theor. Chem. 994 6
[12] Yuan J M, Hao W P, Li S H, Mao Y L 2012 Acta Phys. Sin. 61 087301 (in Chinese) [袁键美, 郝文平, 李顺辉, 毛宇亮 2012 物理学报 61 087301]
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[15] Zhang X R, Ding X L, Dai B, Yang J L 2005 J. Mol. Struct: Theochem. 757 113
[16] Qin Y X, Wang F, Shen W J, Hu M 2012 Acta Phys. Sin. 61 057301 (in Chinese) [秦玉香, 王飞, 沈万江, 胡明 2012 物理学报 61 057301]
[17] Hoegaerts D, Sels B F, Vos D E D, Verpoort F, Jacobs P A 2000 Catal. Today 60 209
[18] Li G H, Tian W, Tang J Y, Ma C A 2007 Acta Phys. Chim. Sin. 23 1370 (in Chinese) [李国华, 田伟, 汤俊艳, 马淳安 2007 物理化学学报 23 1370]
[19] Santos V C D, Bail A, Okada H D O, Ramos L P, Ciuffi K J, Lima O J, Nakagaki S 2011 Energ. Fuel 25 2794
[20] Xu X S, Li L, Sun M, Yin S H 2010 J. Liaoning Normal Univ. (Natural Science Edition) 33 36 (in Chinese) [许雪松, 李磊, 孙敏, 尹淑慧 2010 辽宁师范大学学报(自然科学版) 33 36]
[21] Holmgren L, Andersson M, Rosen A 1998 J. Chem. Phys. 109 3232
[22] Zhang X R, Kang Z L, Li Y 2011 Chin. J. Comput. Phys. 28 598 (in Chinese) [张秀荣, 康张李, 李杨 2011 计算物理 28 598]
[23] Zhang X R, Ding X L, Fu Q, Yang J L 2008 J. Mol. Struct: Theochem. 867 17
[24] Moitra A, Solanki K 2011 Comput. Mater. Sci. 50 2291
[25] Chen H T, Musaev D G, Lin M C 2008 J. Phys. Chem. C 112 3341
[26] Ishikawa Y, Kawakami K 2007 J. Phys. Chem. A 111 9940
[27] Holmgren L, Andersson M, Persson J L, Rosen A 1995 Nanostruct. Mater. 6 1009
[28] Lyon J T, Gruene P, Fielicke A, Meijer G, Rayner D M 2009 J. Chem. Phys. 131 184706
[29] Weidele H, Kreisle D, Recknagel E, Icking-Konert G S, Handschuh H, Gantefor G, Eberhardt W 1995 Chem. Phys. Lett. 237 425
[30] Shane M S, Adam W S, Michael D M 2002 J. Chem. Phys. 116 993
[31] Lide D R 1995 CRC Handbook of Chemisty and Physics, 73rd edn. (Boca Raton: CRC Press) pp 9-15
[32] Ge G X, Yang Z Q, Cao H B 2009 Acta Phys. Sin. 58 6128 (in Chinese) [葛桂贤, 杨增强, 曹海滨 2009 物理学报 58 6128]
[33] Zhang X R, Cui Y N, Hong L L 2009 J. Comput. Theor. Nanosci. 6 640
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[1] Monteiro R D S, Paes L W C, Carneiro J W D M, Aranda D A G 2008 J. Clust. Sci. 19 601
[2] Daniel M C, Astruc D 2004 Chem. Rev. 104 293
[3] Liang P, Wang L, Xiong S Y, Dong Q M, Li X Y 2012 Acta Phys. Sin. 61 053101 (in Chinese) [梁培, 王乐, 熊斯雨, 董前民, 李晓艳 2012 物理学报 61 053101]
[4] Liang T, Flynn S D, Morrison A M, Douberly G E 2011 J. Phys. Chem. A 115 7437
[5] Chen Y H, Cao Y J, Ren B X 2010 Acta Phys. Sin. 59 8015 (in Chinese) [陈玉红, 曹一杰, 任宝兴 2010 物理学报 59 8015]
[6] Wang Y J, Wang C Y, Wang S Y 2011 Chin. Phys. B 20 036801
[7] Ferrin P, Kandoi S, Nilekar A U, Mavrikakis M 2012 Surf. Sci. 606 679
[8] Li M, Zhang J Y, Zhang Y, Wang T M 2012 Chin. Phys. B 21 067302
[9] Tian F Y, Shen J 2011 Chin. Phys. B 20 123101
[10] Jin R, Chen X H 2012 Acta Phys. Sin. 61 093103 (in Chinese) [金蓉, 谌晓洪 2012 物理学报 61 093103]
[11] Xi Y J, Li Y, Wu D, Li Z R 2012 Comput. Theor. Chem. 994 6
[12] Yuan J M, Hao W P, Li S H, Mao Y L 2012 Acta Phys. Sin. 61 087301 (in Chinese) [袁键美, 郝文平, 李顺辉, 毛宇亮 2012 物理学报 61 087301]
[13] Yamaguchi W, Murakami J 2005 Chem. Phys. 316 45
[14] Xu R, Wang X L, Zeng Z 2009 Acta Phys. Sin. 58 S72 (in Chinese) [徐勇, 王贤龙, 曾雉 2009 物理学报 58 S72]
[15] Zhang X R, Ding X L, Dai B, Yang J L 2005 J. Mol. Struct: Theochem. 757 113
[16] Qin Y X, Wang F, Shen W J, Hu M 2012 Acta Phys. Sin. 61 057301 (in Chinese) [秦玉香, 王飞, 沈万江, 胡明 2012 物理学报 61 057301]
[17] Hoegaerts D, Sels B F, Vos D E D, Verpoort F, Jacobs P A 2000 Catal. Today 60 209
[18] Li G H, Tian W, Tang J Y, Ma C A 2007 Acta Phys. Chim. Sin. 23 1370 (in Chinese) [李国华, 田伟, 汤俊艳, 马淳安 2007 物理化学学报 23 1370]
[19] Santos V C D, Bail A, Okada H D O, Ramos L P, Ciuffi K J, Lima O J, Nakagaki S 2011 Energ. Fuel 25 2794
[20] Xu X S, Li L, Sun M, Yin S H 2010 J. Liaoning Normal Univ. (Natural Science Edition) 33 36 (in Chinese) [许雪松, 李磊, 孙敏, 尹淑慧 2010 辽宁师范大学学报(自然科学版) 33 36]
[21] Holmgren L, Andersson M, Rosen A 1998 J. Chem. Phys. 109 3232
[22] Zhang X R, Kang Z L, Li Y 2011 Chin. J. Comput. Phys. 28 598 (in Chinese) [张秀荣, 康张李, 李杨 2011 计算物理 28 598]
[23] Zhang X R, Ding X L, Fu Q, Yang J L 2008 J. Mol. Struct: Theochem. 867 17
[24] Moitra A, Solanki K 2011 Comput. Mater. Sci. 50 2291
[25] Chen H T, Musaev D G, Lin M C 2008 J. Phys. Chem. C 112 3341
[26] Ishikawa Y, Kawakami K 2007 J. Phys. Chem. A 111 9940
[27] Holmgren L, Andersson M, Persson J L, Rosen A 1995 Nanostruct. Mater. 6 1009
[28] Lyon J T, Gruene P, Fielicke A, Meijer G, Rayner D M 2009 J. Chem. Phys. 131 184706
[29] Weidele H, Kreisle D, Recknagel E, Icking-Konert G S, Handschuh H, Gantefor G, Eberhardt W 1995 Chem. Phys. Lett. 237 425
[30] Shane M S, Adam W S, Michael D M 2002 J. Chem. Phys. 116 993
[31] Lide D R 1995 CRC Handbook of Chemisty and Physics, 73rd edn. (Boca Raton: CRC Press) pp 9-15
[32] Ge G X, Yang Z Q, Cao H B 2009 Acta Phys. Sin. 58 6128 (in Chinese) [葛桂贤, 杨增强, 曹海滨 2009 物理学报 58 6128]
[33] Zhang X R, Cui Y N, Hong L L 2009 J. Comput. Theor. Nanosci. 6 640
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