2008 CASTEP发表文章汇总

66. Eva Zurek, Chris J. Pickard, and Jochen Autschbach, Determining the Diameter of Functionalized Single-Walled Carbon

Nanotubes with 13C NMR: A Theoretical Study, J. Phys. Chem. C 112 (2008) 9267–9271 ( abstract )

67. Eva Zurek, Chris J. Pickard, and Jochen Autschbach, Density Functional Study of the 13C NMR Chemical Shifts in

Single-Walled Carbon Nanotubes with Stone-Wales Defects, J. Phys. Chem. C 112 (2008) 11744–11750 ( abstract )

68. Xiaoqing Qiu, Liping Li, Jing Zheng, Junjie Liu, Xuefei Sun, and Guangshe Li, Origin of the Enhanced Photocatalytic

Activities of Semiconductors: A Case Study of ZnO Doped with Mg2+, J. Phys. Chem. C 112 (2008) 12242–12248 ( abstract )

69. Tetsuya Kako, Naoki Kikugawa and Jinhua Ye, Photocatalytic activities of AgSbO3 under visible light irradiation,

Catalysis Today 131 (2008) 197–202 ( abstract )

70. Yuliang Mao and Jianxin Zhong, Structural, electronic and magnetic properties of manganese doping in the upper layer of

bilayer graphene, Nanotechnology 19 (2008) 205708 ( abstract )

71. Hongyu Sun et al., The control of the growth orientations of electrodeposited single-crystal nanowire arrays: a case study for

hexagonal CdS, Nanotechnology 19 (2008) 225601 ( abstract )

72. Qianku Hu et al., First-principles study of atomic oxygen adsorption on boron-substituted graphite, Surface Science 602

(2008) 37–45 ( abstract )

73.

74. Y. Long and N.X. Chen, Atomistic study of metal clusters supported on oxide surface, Surface Science 602 (2008) 46–53 Xiao Liang Hu and Angelos Michaelides, Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption

to a flat 2D wetting layer, Surface Science 602 (2008) 960–974 ( abstract )

75. A. Sumer and A. E. Aksoylu, CO and O coadsorption on Pt3Sn studied by DFT: Changes in the adsorptive properties of the

surface with alloying and coverage, Surface Science 602 (2008) 1636–1642 ( abstract )

76. James N. O'Shea, J. Ben Taylor, Louise C. Mayor, Janine C. Swarbrick and Joachim Schnadt, Molecular damage in

bi-isonicotinic acid adsorbed on rutile TiO2(1 1 0), Surface Science 602 (2008) 1693–1698 ( abstract )

77. David Borthwick, Vittorio Fiorin, Stephen J. Jenkins and David A. King, Facile dissociation of CO on Fe{2 1 1}: Evidence

from microcalorimetry and first-principles theory, Surface Science 602 (2008) 2325–2332 ( abstract )

78. Run Long, Ying Dai and Meng Guo, Characterization of diamond (1 0 0) surface with oxygen termination,

Applied Surface Science 254 (2008) 2851–2855 ( abstract )

79. Ruiqiu Liu, Wei Shen, Jinsheng Zhang, Ming Li, Adsorption and dissociation of ammonia on Au(1 1 1) surface: A density

functional theory study, Applied Surface Science 254 (2008) 5706–5710 ( abstract )

80.

81. Yinwei Li et al., High-pressure phase transformations in CaH2, J. Phys.: Condens. Matter 20 (2008) 045211 ( abstract ) P J Steynberg, J A van den Berg and W Janse van Rensburg, Bulk and surface analysis of Hagg Fe carbide (Fe5C2): a

density functional theory study, J. Phys.: Condens. Matter 20 (2008) 064238 ( abstract )

82. Yun-Dong Guo, Ze-Jin Yang, Qing-He Gao, Zi-Jiang Liu and Wei Dai, The phase transition, and elastic and thermodynamic

properties of CaS derived from first-principles calculations, J. Phys.: Condens. Matter 20 (2008) 115203 (abstract )

83. Yuliang Mao, Jianmei Yuan and Jianxin Zhong, Density functional calculation of transition metal adatom adsorption on

graphene, J. Phys.: Condens. Matter 20 (2008) 115209 ( abstract )