Journal ArticleDOI
Phonon dispersion in d8-naphthalene crystal at 6K
I. Natkaniec,E L Bokhenkov,B. Dorner,J Kalus,Gordon A. Mackenzie,G. S. Pawley,U. Schmelzer,Elena F. Sheka +7 more
TLDR
In this article, the phonon dispersion curves for the 12 external and the four lowest internal modes in d8-naphthalene (C10D8) have been determined at 6K for the ( xi, 0,0), (0, xi, 0), ( 0, 0, xi ), (1/2, xI, 0) and ( x i, xa, 0) directions by coherent inelastic neutron scattering.Abstract:
The phonon dispersion curves for the 12 external and the four lowest internal modes in d8-naphthalene (C10D8) have been determined at 6K for the ( xi ,0,0), (0, xi ,0), (0,0, xi ), (1/2, xi ,0) and ( xi , xi ,0) directions by coherent inelastic neutron scattering. The results agree very well with optical data. Calculations performed in the harmonic approximation for the rigid-molecule model based on the atom '6-exp' potential were carried out beforehand to produce inelastic structure factors, which turned out to be very useful in the experimental work. This model predicts the qualitative behaviour of the dispersion curves surprisingly well, although some frequencies do differ by 20%. The experimental results show many mode-mixing and anticrossing effects. The present results should serve as a basis for improvements on the model.read more
Citations
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Journal ArticleDOI
Chasing the "Killer" Phonon Mode for the Rational Design of Low-Disorder, High-Mobility Molecular Semiconductors.
Guillaume Schweicher,Gabriele D'Avino,Michael T. Ruggiero,Michael T. Ruggiero,David Harkin,Katharina Broch,Deepak Venkateshvaran,Guoming Liu,Audrey Richard,Christian Ruzié,Jeff Armstrong,Alan R. Kennedy,Kenneth Shankland,Kazuo Takimiya,Yves Geerts,J. Axel Zeitler,Simone Fratini,Henning Sirringhaus +17 more
TL;DR: A way to rationalize mobility trends between different materials and derive important molecular design guidelines for new high-mobility molecular semiconductors is suggested.
Journal ArticleDOI
Molecular Motion in Crystalline Naphthalene: Analysis of Multi-Temperature X-Ray and Neutron Diffraction Data
TL;DR: It is shown that a considerable improvement occurs by representing the internal modes by a single second-rank tensor and that a further improvement follows by including a Grüneisen parameter to account for volume thermal expansion.
Journal ArticleDOI
Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal
TL;DR: In this article, the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal were computed in the framework of ab initio band theory.
Journal ArticleDOI
Vibrational relaxation in molecular crystals
TL;DR: In this article, the relaxation processes responsible for the finite lifetime of excited vibrational states in molecular crystals are discussed on the basis of recent experimental and theoretical developments, and the experimental results are then interpreted in terms of many-body perturbation techniques or of molecular dynamics simulation.
Journal ArticleDOI
Vibrational relaxation and vibrational cooling in low temperature molecular crystals
Jeffrey R. Hill,Eric L. Chronister,Eric L. Chronister,Ta-Chau Chang,Hackjin Kim,Jay C. Postlewaite,Dana D. Dlott +6 more
TL;DR: In this article, the processes of vibrational relaxation (VR) and vibrational cooling (VC) are investigated in low temperature crystals of complex molecules, specifically benzene, naphthalene, anthracene, and durene.
References
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Journal ArticleDOI
Nonbonded Potential Parameters Derived from Crystalline Hydrocarbons
TL;DR: In this paper, the least square derivation of non-bonded potential parameters from crystalline aromatic hydrocarbons was extended to include non-aromatic molecules, and the potentials obtained from the combined observational equations gave better fits to the nonaromatics than to the aromatics.
Journal ArticleDOI
Nonbonded Potential Parameters Derived from Crystalline Aromatic Hydrocarbons
TL;DR: In this article, the potential parameters for C, C···H, and H·H interactions were derived from the crystal structures and properties of aromatic hydrocarbons, and the coefficients of the attractive and repulsive terms were fitted by weighted least squares to 77 observational equations involving the geometrical crystal structures, elastic constants, and sublimation energies of nine aromatic molecules.
Journal ArticleDOI
A detailed refinement of the crystal and molecular structure of naphthalene
Journal ArticleDOI
Motions of Molecules in Condensed Systems: V. Classification of Motions and Selection Rules for Spectra According to Space Symmetry
Harvey Winston,Ralph S. Halford +1 more
TL;DR: In this paper, a classification of the motions of a crystal is made on the basis of space symmetry, with the aid of the Born-Karman boundary conditions, and the selection rules for fundamentals arising from this classification are the same as those derived by the unit cell analysis of Bhagavantam and Venkatarayudu.
Journal ArticleDOI
A Model for the Lattice Dynamics of Naphthalene and Anthracene
TL;DR: In this article, the lattice dynamics of a model for naphthalene and anthracene is presented, and the validity of using the last to estimate Raman frequencies is assessed.
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