Photoinduced Conversion of Hybridization in Graphite |
| L. Radosinskia, T. Lutya, K. Nasub, H. Ohnishib, K. Nishiokac, A. Radoszd and D. Wójtd
aInstitute of Theoretical and Chemical Physics, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland bHigh Energy Accelerator Research Organization (KEK), 1-1 Oho, 030-0805 Tsukuba, Japan cDepartment of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki Aichi, 444-8585, Japan dInstitute of Physics, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland |
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| Recent experiments indicate that a photostimulated graphite with a femtosecond laser pulse results in the formation of a stable domain with sp3 like interlayer bonds. By means of the energy barrier minimization and molecular dynamics using the empirical Brenner potential we study a geometrical structure of the new phase. We clarify proliferation of the initial domain and prove that the overall process is a multiphoton one. Furthermore, we present a model describing the initial transformation - an interlayer charge transfer resulting in the localization of an exciton-like state. The local density approximation electronic structure analysis reveals that the electronic state of the new phase is an insulator immersed in semimetal. We study by means of the long-range carbon bond order potential the effect of the existence of the new phase on the surrounding graphite and propose a new mid step structure on the path of a photoinduced graphite-diamond conversion. |
| DOI: 10.12693/APhysPolA.121.359 PACS numbers: 81.30.Hd, 61.66.-f |