Ab initio study of naphthalene and anthracene elastic properties

Tigran L. Prazyan () and Yuri N. Zhuravlev ()
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Tigran L. Prazyan: Kemerovo State University, 6 Krasnaya Street, Kemerovo 650000, Russia
Yuri N. Zhuravlev: Kemerovo State University, 6 Krasnaya Street, Kemerovo 650000, Russia

International Journal of Modern Physics C (IJMPC), 2018, vol. 29, issue 03, 1-14

Abstract: A study of the crystal structure, mechanical and acoustic properties of two P21∕a and P21∕c monoclinic phases of naphthalene and anthracene was performed using ab initio method of linear combination of atomic orbitals (LCAO) and basis sets: C_6-21G*, H_3-1p1G. The method was implemented in the CRYSTAL′14,′17 software package using electron density functional theory including van der Waals interactions (DFT-D2 and DFT-D3 (BJ)), in the local density approximation (LDA) with VWN exchange-correlation potential, gradient approximation PBE exchange-correlation functional and B3LYP hybrid functional. The calculated elastic constants for the first time are in moderate agreement with experimental data. Bulk modulus B, shear modulus G, Young’s modulus E and the Poisson’s ratio μ, as well as acoustic properties (average velocity of sound 〈v〉, the Debye temperature ΘD, and acoustic Grüneisen parameter γa) were obtained using the Voigt–Reuss–Hill model.

Keywords: Naphthalene; anthracene; density functional theory; first-principles calculation; elastic constants; acoustic properties (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1142/S0129183118500249

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