Search Results - "Jungnickel, G"

A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology by Frauenheim, Th, Seifert, G., Elsterner, M., Hajnal, Z., Jungnickel, G., Porezag, D., Suhai, S., Scholz, R.

“…We outline recent developments in quantum mechanical atomistic modelling of complex materials properties that combine the efficiency of semi‐empirical…”
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Autocatalysis During Fullerene Growth by Eggen, B. R., Heggie, M. I., Jungnickel, G., Latham, C. D., Jones, R., Briddon, P. R.

“…Total energy calculations with a local spin density functional have been applied to the Stone-Wales transformation in fullerene (C$_{60}$). In the formation of…”
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A molecular dynamics study of N-incorporation into carbon systems: Doping, diamond growth and nitride formation by Frauenheim, Th, Jungnickel, G., Sitch, P., Kaukonen, M., Weich, F., Widany, J., Porezag, D.

“…An ab-initio-based tight-binding molecular-dynamics method is used to describe the behaviour of a variety of carbon-nitrogen systems, ranging from doping in…”
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Theory of Ga, N and H terminated GaN [formula omitted] surfaces by Elsner, J., Haugk, M., Jungnickel, G., Frauenheim, Th

“…We present a theoretical study of atomic structures, electrical properties and formation energies for a variety of possible reconstructions with 1 × 1 and 2 ×…”
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A theoretical study of boron and nitrogen doping in tetrahedral amorphous carbon by Sitch, P.K., Köhler, Th, Jungnickel, G., Porezag, D., Frauenheim, Th

“…A density-functional based tight-binding (DF-TB) study of doping in tetrahedral amorphous carbon ( ta-C) at a density of 3.0 g/cm 3 using nitrogen (N) and…”
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Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers by Porezag, D., Jungnickel, G., Frauenheim, T., Seifert, G., Ayuela, A., Pederson, M.R.

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Structure and electronic properties of amorphous carbon: from semimetallic to insulating behaviour by Frauenheim, Th, Jungnickel, G., Köhler, Th, Stephan, U.

“…Correlations between the atomic-scale structure and electronic properties in amorphous carbon and its hydrogenated analogues are analyzed. The metastable…”
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Raman spectroscopy: a powerful tool for characterisation of Ag/3,4,9,10-perylene-tetracarboxylic-dianhydride/GaAs heterostructures by Salvan, G, Tenne, D.A, Kampen, T.U, Scholz, R, Jungnickel, G, Frauenheim, Th, Zahn, D.R.T

“…The present contribution emphasises the capabilities of Raman spectroscopy for the characterisation of chemical and structural properties of thin organic…”
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Stability, chemical bonding, and vibrational properties of amorphous carbon at different mass densities by Köhler, T, Frauenheim, T, Jungnickel, G

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Structure and electronic properties of MoS2 nanotubes by Seifert, G, Terrones, H, Terrones, M, Jungnickel, G, Frauenheim, T

“…Structural and electronic properties as well as the stability of MoS2 nanotubes are studied using the density-functional-based tight-binding method. It is…”
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p- and n-Type doping in carbon modifications by Sitch, P.K, Jungnickel, G, Köhler, T, Frauenheim, T, Porezag, D

“…We present a density-functional based tight-binding (DF-TB) study of the possibility of both n- and p-doping of natural and chemical vapor-deposited diamond,…”
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Resonant Raman Spectroscopy of Organic Semiconductors by Scholz, R., Kobitski, A.Yu, Kampen, T.U., Schreiber, M., Zahn, D.R.T., Jungnickel, G., Frauenheim, Th

“…Epitaxial films of a prototype organic semiconductor, 3,4,9,10‐perylene‐tetracarboxylic‐dianhydride (PTCDA) are investigated with resonant Raman spectroscopy…”
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Structure and chemical bonding in amorphous diamond by Jungnickel, G., Köhler, Th, Frauenheim, Th, Haase, M., Blaudeck, P., Stephan, U.

“…The atomic structures of relaxed amorphous carbon models with diamond density are investigated, and the related scattering, electronic, and vibrational…”
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On the graphitization of diamond surfaces: the importance of twins by Jungnickel, G., Latham, C.D., Heggie, M.I., Frauenheim, Th

“…Ab initio total energy calculations reported recently (M.I. Heggie, C.D. Latham, R. Jones and P.R. Briddon, Phys. Rev. B, 50 (1994) 5937) revealed that the…”
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Density-functional-based construction of transferable nonorthogonal tight-binding potentials for B, N, BN, BH, and NH by Widany, J, Frauenheim, T, Köhler, T, Sternberg, M, Porezag, D, Jungnickel, G, Seifert, G

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Model studies of the structure and chemical bonding in amorphous carbon films prepared by magnetron sputtering by Jungnickel, G., Köhler, Th, Haase, M., Deutschmann, S., Stephan, U., Blaudeck, P., Frauenheim, Th

“…The microstructure and chemical bonding properties of amorphous carbon with 2.0 g/cm 3 mass density prepared by magnetron sputtering have been studied by…”
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Atomic structure and physical properties of amorphous carbon and its hydrogenated analogs by Frauenheim, T, Blaudeck, P, Stephan, U, Jungnickel, G

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pi bonding versus electronic-defect generation: An examination of band-gap properties in amorphous carbon by Stephan, U, Frauenheim, T, Blaudeck, P, Jungnickel, G

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On the electronic structure of WS2 nanotubes by SEIFERT, G, TERRONES, H, TERRONES, M, JUNGNICKEL, G, FRAUENHEIM, T

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Atomic-scale structure and electronic properties of highly tetrahedral hydrogenated amorphous carbon by Frauenheim, T, Jungnickel, G, Stephan, U, Blaudeck, P, Deutschmann, S, Weiler, M, Sattel, S, Jung, K, Ehrhardt, H

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