Programme

P.101 -- Poster, VCTP-44

Date: Thursday, 1 August 2019

Time: 08:30 - 10:00

Formation of Two-Dimensional Penta-Germanene by Molecular dynamics (MD) simulation

Nguyen Hoang Giang, Tran Thi Thu Hanh, Vo Van Hoang

Comp. Phys. Lab, HoChiMinh City Univ. of Technology, Vietnam National University – HoChiMinh City; Email: nhgiang@hcmut.edu.vn

We have succesfully designed a new two-dimensional (2D) structure of germanene, namely penta-germanene, by using molecular dynamics (MD) simulation. Model containing 6400 atoms Ge is cooled from 3000K to 300K with Stillinger-Weber (SW) potential to obtain pentagon structure. Our simulations suggest that penta-germanene can be flexibly produced by cooling from the melt under high pressure. Evolution of structural and thermodynamic properties upon cooling from the liquid state is investigated in details. The crystallization of penta-germanene exhibits a first-order-like phase transition. Structural properties of penta-germanene obtained at 300K are investigated via analyzing coordination number, ring and bond-angle distribution, 2D visualization of atomic configuration. Moreover, we propose that the penta-germanene would have many important applications in electronics and mechanic devices. Keywords: penta-germanene, molecular dynamics simulation, phase transitions Acknowledgments. This research is funded by Vietnam National University-Ho Chi Minh City (VNU-HCM) under grant number B2018-20-01.

Presenter: Nguyen Hoang Giang