Thermodynamics of H-T phase transition in MoS2 single layer

Abstract

Molybdenum disulfide is a title compound among the layered metal dichalcogenides, being a prominent tribological agent and vital platform for catalysts. The properties of a MoS 2 layer can vary widely, depending upon polymorphic composition. Here, using the density-functional theory calculations, the potential energy surfaces for polymorphic H-and T-MoS 2 layers are mapped. While the energy barriers for H→T and T(T )→H transitions are found to be in fair agreement with previous studies which employed the nudged elastic band method, the bird's-eye view at the energy landscape of MoS 2 layer has disclosed the as-yet undescribed energy plateau attributed to an intermediate -square lattice of MoS 2 layer (S-MoS 2 ). The stability, structural and electronic properties of S-MoS 2 are discussed in comparison with those for H-and T-MoS 2 layers.

Mixed problem for a linear differential equation of parabolic type with nonlinear impulsive conditions

“…Differential equations of mathematical physics have direct applications in the theory of nanosystems (see, for example, [1][2][3][4][5][6][7][8][9][10][11][12][13], and [14]). Partial differential and integro-differential equations of parabolic type with initial and boundary conditions are investigated widely by large number of scientists and have different applications in sciences and technology (see, for example, [15][16][17][18][19][20][21][22][23][24][25][26][27][28]).…”

“…where λ i,n are eigenvalues determined by (10) and (13). We rewrite the countable system of the first order ordinary differential equations ( 21) as…”