Programme

O.5 -- Oral, VCTP-44

Date: Monday, 29 July 2019

Time: 15:00 - 15:20

Computational predictions of two-dimensional covalent organic frameworks (COF) based on 2D square lattice topology

Vu Ngoc Tuoc (1), Nguyen Thi Thao (2) Le Thi Hong Lien (1)

(1) Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, Vietnam (2) Hong Duc University, 565 Quang Trung, Dong Ve dist., Thanh Hoa city, Vietnam

We have studied several structure's family to explore the applicability of the formation of Covalent Organic Frameworks (COFs) - the lightweight, organic crystalline porous materials constructed via strong covalent bonds between elements, e.g. C, B, O, N. from their defined individual building blocks. The square lattice’s symmetry node and linear linker building blocks have been selected for designing high symmetry square shape’s COF layers. Using Density Functional Theory (DFT) and the derived from its Density Functional based tight-binding (DFTB) method, we have designed, optimized and investigated these set of hypothetical 2D COFs. The various high-symmetry stacking sequence. e.g. AA and AB, are also considered in details. The designed COF series, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic in bio-medical and/or energetic applications. Keywords: Covalent organic frameworks (COF), density functional theory (DFT), structure prediction

Presenter: Vu Ngoc Tuoc