Programme

P.44 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

A molecular dynamics simulations of penta silicene anoribbons affected by size, edge and pressure

Trang Nhu Hai (1), Vo Thien Tri1, Truong Quoc Tuan (1), Ngo Hai Yen (1), Ong Kim Le (2), Huynh Anh Huy (3)

(1) Can Tho University, (2) COLLEGE NATURAL SCIENCES

We present molecular dynamics (MD) simulations of melting of penta silicene nanoribbons (penta SiNNRBs) from the crystal state under the non-periodic boundary conditions with/without pressure. We used four models which differ in the number of atoms and type of edge. Zigzag edge containing 3034 and 6347 atoms Si, sawtooth edge containing 3106 and 6049 atoms arranged a penta structure with the buckling d = 1.49 Å and the minimum interatomic distance equal 2.23Å, maximum equal 2.36 Å. We heated a model from temperature 50 K to 3000K to get a liquid state, then we cooled the models to 300 K. We use the same melting and cooling rate, γ = 2 × 10^11 K/s. We also studied the effects of pressure on the models by compressing the model at 2000 K, 1500 K and 1000 K. Structure and thermodynamics properties upon melting are studied and presented, such as the temperature dependence of total energy per atoms, radial distribution functions (RDF), coordination number, bond and angle distribution, interatomic distance between an atoms in models. 2D visualization of atomic configurations at certain temperature is presented by VMD software. Melting of penta SiNNRBs from the crystal state has been affected by size and type of edge. Beside, pressure is a factor that affects the structure formed at 300 K.

Presenter: Trang Như Hải