Atoms in molecules theory for exploring the crystal structure and bond nature of the MoS₂ bulk

Issue title: II Congress of Theoretical and Computational Physical Chemistry, Choroni, Venezuela, 2008

Guest editors: H. Soscunxy, F. Ruettez and A. Sierraltaz

Article type: Research Article

Authors: Aray, Yosslen^{a; *} | Vega, David^b | Rodriguez, Jesus^a | Vidal, Alba B.^a | Coll, David Santiago^a

Affiliations: [a] Centro de Química, IVIC, Apartado 21827. Caracas 1020 A, Venezuela | [b] FACYT. Universidad de Carabobo. Valencia, Venezuela | [x] Centro Nacional de Tecnologia Quimica CNTQ, Complejo Tecnologico Simon Rodriguez CTSR, La Carlota, Caracas, Venezuela | [y] Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author. Tel.: +58 212 5041336; Fax: +58 212 5041350; E-mail: [email protected].

Abstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describing the atomic connectivity has shown that the crystal graph of this material results from the packing of three types of polyhedra containing cage critical points localized at d, f and a Wyckoff position. Alternatively, the crystal packing can be described by means of the basin of the Mo and S atoms with D3h and C3v symmetry, respectively. These basins display the full local point-group symmetry at the nuclear sites, and fill the space without overlapping. S-S secondary bonds in the interlayer region of this layered material were also determined. The presence of these bonds is fundamental for the found packing of the MoS2 bulk.

Keywords: Molybdenum sulfide, density functional theory, hydrodesulfurization, atoms in molecules theory

DOI: 10.3233/JCM-2009-0301

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 4-6, pp. 257-267, 2009