Difference in Electronic Structure between Diamond and Graphite

Jian Hong Gong; Shu Xia Lin; Wang Li; Jun Gao

doi:10.4028/www.scientific.net/AMM.229-231.74

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 229-231Difference in Electronic Structure between Diamond...

Difference in Electronic Structure between Diamond and Graphite

Abstract:

The structural and electronic properties of diamond and graphite were investigated by the first-principles total-energy pseudopotential method based on density functional theory. The band structure, DOS and PDOS were calculated. Results showed that diamond had a wide band gap, and its direct transition energy is 6.0 eV. But graphite’s band gap is about zero, meaning without transition energy. That explains the reasons of diamond acting as an insulator but graphite acting as a conductor. DOS and PDOS analysis results indicate both diamond and graphite are sp hybridization and p states contribute mostly to the bonding of crystal. While their covalent bonds style are different.

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Periodical:

Applied Mechanics and Materials (Volumes 229-231)

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74-77

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.229-231.74

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Online since:

November 2012

Authors:

Jian Hong Gong, Shu Xia Lin, Wang Li, Jun Gao

Keywords:

Diamond, Electronic Structure, First-Principle, Graphite

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References

[1] SCAL, M. Applications exploiting the extreme properties of diamonds [J]. Materials Science & Engineering B: Solid-State Materials for Advanced Technology, 1992, 11(1/4): pp.167-171.

Google Scholar

[2] J.E. Field, The Properties of Natural and Synthetic Diamond, Academic Press, CA, (1992).

Google Scholar

[3] E.A. Ekimov, V.A. Sidorov, E.D. Bauer. et. al, Nature, 428(2004): pp.542-545.

Google Scholar

[4] Li, H. S, Qi, Y.X., Gong, J.H. High-pressure synthesis and characterization of thermal-stable boron-doped diamond single crystals, International Journal of Refractory Metals and Hard Materials, 27 (2009) pp.564-570.

DOI: 10.1016/j.ijrmhm.2008.07.015

Google Scholar

[5] Liangq, Qi, Catledqe, Shane A., Vohra, Mechanical properties of boron doped diamond films prepared by MPCVD, Materials Research Society Symposium- Proceedings, Mechanical Properties of Nanostructured Materials and Nonocomposites, v 791 (2003).

DOI: 10.1557/proc-791-q8.19

Google Scholar

[6] SEGALL M D, LINDAN P D, PROBERT M J, et al. First-principles simulation: Ideas, illustrations and the CASTEP code [J]. J Phys: Condens. Matter, 14 (2002): 2717-2744.

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

Google Scholar

[7] J.P. Perdew, K. Burker, M. Ernzerhof, Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 77 (1996)pp.3865-3868.

DOI: 10.1103/physrevlett.77.3865

Google Scholar