Paper Titles

Out-of-Plane Thermal Conductivity of Silicon Thin Film Doped with Germanium
p.459

Superhydrophobic Polyimide via UV Photo-Oxidation and Fluoroalkyl Silanization: Changes in Surface Chemistry
p.463

Ambient Temperature Based Thermal Aware Energy Efficient ROM Design on FPGA
p.467

FPGA Based Low Power ROM Design Using Capacitance Scaling
p.471

Theoretical Investigation of Carbon Atom Adsorption and Diffusion on the Surfaces of Cu
p.475

Microstructure and Wear Resistance of Nanostructure WC Composite Coatings Prepared by Argon Arc Cladding Injection
p.480

Research on Fabrication of TaN Thin Film Resistors by Using Light Field Mask Method for Microwave Circuits
p.484

Recognition and Segmentation Method of Adhering Bars Based on Support Vector Machine
p.491

Development of a Control System of Testing Machine for Rock Breaking Based on Single-Chip Microcomputer
p.495

HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1082Theoretical Investigation of Carbon Atom...

Theoretical Investigation of Carbon Atom Adsorption and Diffusion on the Surfaces of Cu

Article Preview

Abstract:

The adsorption and diffusion of carbon atom on Cu (111) and (100) surfaces have been investigated based on first-principles density-functional theory. For Cu (111) surface, the hexagonal close-packed and face-centered cubic sites are the most stable sites with little energy difference in the adsorption energy. For Cu (100) surface, the hollow site is the most stable. There is charge transfer from Cu surface to the adsorbed carbon atom. Moreover, the diffusions of carbon atom on Cu surfaces have been investigated, and the results show that the diffusion of carbon atom prefers to happen on Cu (111) surface.

You might also be interested in these eBooks

Advanced Materials and Engineering Materials IV

Info:

Periodical:

Advanced Materials Research (Volume 1082)

Pages:

475-479

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1082.475

Citation:

Cite this paper

Online since:

December 2014

Authors:

Liang Qiao*, Shu Jie Liu, Xiao Ying Hu, Li Li Wang, Dong Mei Bi

Keywords:

Adsorption, Density-Functional Theory, Diffusion

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2015 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

[1] C. Soldano, A. Mahmood, E. Dujardin, Production, properties and potential of graphene, Carbon 48 (2010) 2127-2150.

DOI: 10.1016/j.carbon.2010.01.058

[2] K.S. Kim, Y. Zhao, H. Jang, S.Y. Lee, J.M. Kim, K.S. Kim, J.H. Ahn, P. Kim, J.Y. Choi, B.H. Hong, Large-scale pattern growth of graphene films for stretchable transparent electrodes, Nature 457 (2009) 706-710.

DOI: 10.1038/nature07719

[3] J. Coraux, A.T. N'Diaye, C. Busse, T. Michely, Structural coherency of graphene on Ir (111), Nano Lett. 8 (2008) 565-570.

DOI: 10.1021/nl0728874

[4] P.W. Sutter, J.I. Flege, E.A. Sutter, Epitaxial graphene on ruthenium, Nat. Mater. 7 (2008) 406-411.

DOI: 10.1038/nmat2166

[5] H. Ago, Y. Ito, N. Mizuta, K. Yoshida, B.S. Hu, C.M. Orofeo, M. Tsuji, K. Ikeda, S. Mizuno, Epitaxial chemical vapor deposition growth of single-layer graphene over cobalt film crystallized on sapphire, ACS Nano 4 (2010) 7407-7414.

DOI: 10.1021/nn102519b

[6] X.S. Li, W.W. Cai, J.H. An, S. Kim, J. Nah, D.X. Yang, R. Piner, Large-area synthesis of high-quality and uniform graphene films on copper foils, Science 324 (2009) 1312-1314.

DOI: 10.1126/science.1171245

[7] S. Bae, H. Kim, Y. Lee, X.F. Xu, J.S. Park, Y. Zheng, J. Balakrishnan, T. Lei, H.R. Kim, Y.I. Song, Y.J. Kim, K.S. Kim, B. Ozyilmaz, J.H. Ahn, B.H. Hong, S. Iijima, Roll-to-roll production of 30-inch graphene films for transparent electrodes, Nat. Nanotechnol. 5 (2010).

DOI: 10.1038/nnano.2010.132

[8] B.H. Li, Q.J. Zhang, L. Chen, P. Cui, X.Q. Pan, Vacancy-mediated diffusion of carbon in cobalt and its influence on CO activation, Phys. Chem. Chem. Phys. 12 (2010) 7848-7855.

DOI: 10.1039/b925764k

[9] D.E. Jiang, E.A. Carter, Carbon atom adsorption on and diffusion into Fe (110) and Fe (100) from first principles, Phys. Rev. B 71 (2005) 045402.

DOI: 10.1103/physrevb.71.045402

[10] Y.A. Zhu, Y.C. Dai, D. Chen, W.K. Yuan, First-principles study of C chemisorption and diffusion on the surface and in the subsurface of Ni (111) during the growth of carbon nanofibers, Surf. Sci. 601 (2007) 1319-1325.

DOI: 10.1016/j.susc.2006.12.063

[11] Y.A. Zhu, X.G. Zhou, D. Chen, W.K. Yuan, First-principles study of C adsorption and diffusion on the surfaces and in the subsurfaces of nonreconstructed and reconstructed Ni (100), J. Phys. Chem. C 111 (2007) 3447-3453.

DOI: 10.1021/jp066373p

[12] L.C. Jia, X. Wang, B. Hua, W.L. Li, B. Chi, J. Pu, S.L. Yuan, L. Jian, Computational analysis of atomic C and S adsorption on Ni, Cu, and Ni-Cu SOFC anode surfaces, Int. J. Hydrogen Energy 37 (2012) 11941-11945.

DOI: 10.1016/j.ijhydene.2012.05.041

[13] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys.: Condens. Matter 14 (2002) 2717-2744.

DOI: 10.1088/0953-8984/14/11/301

[14] D. Vanderbilt, Soft self-consistent pseudopotentials in generalized eigenvalue formalism, Phys. Rev. B 41 (1990) 7892-7895.

DOI: 10.1103/physrevb.41.7892

[15] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865-3868.

DOI: 10.1103/physrevlett.77.3865

[16] N. Govind, M. Petersen, G. Fitzgerald, D.K. Smith, J. Andzelm, A generalized synchronous transit method for transition state location, Comput. Mater. Sci. 28 (2003) 250-258.

DOI: 10.1016/s0927-0256(03)00111-3