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Domain h Type Collective Dimerization of Graphite and Possible sp^2 rightarrow sp^3 Transition Induced by Inter h Layer Charge Transfer Excitations in the Visible Region

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Radosinski L., Ostasiewicz K., Luty T., Radosz A., Nasu K.
Acta Physica Polonica A
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2010
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vol. 118
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issue 3
500-506
EN
We theoretically study possible domain-type collective dimerizations of graphite induced by inter-layer charge transfer excitations in the visible region. Using the semiempirical Brenner theory, we have calculated the adiabatic energy along the path that starts from original two distant graphite layers, but finally reaches the dimerized domain which consists of about 100 carbons with inter-layer σ-bonds. The energy barrier between this new domain and the starting graphite is shown to be of the order of 1 eV, being easily overcome by applying a few visible photons. We have also shown the optimal path of transformation via step by step increase of the domain size.
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Photoinduced Conversion of Hybridization in Graphite

86%
Radosinski L., Luty T., Nasu K., Ohnishi H., Nishioka K., Radosz A., Wójt D.
Acta Physica Polonica A
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2012
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vol. 121
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issue 2
359-368
EN
Recent experiments indicate that a photostimulated graphite with a femtosecond laser pulse results in the formation of a stable domain with sp^3 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.
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