Related Experiment Video
Updated: May 27, 2026

Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices
Published on: March 27, 2019
Density functional theory calculations for two-dimensional silicene with halogen functionalization
Nan Gao1, Wei Tao Zheng, Qing Jiang
1Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun, 130022, China.
Abstract:
The electronic structures and band gaps of silicene (the Si analogue of graphene) adsorbed with halogen elements are studied using the density functional theory based screened exchange local density approximation method. It is found that the band gaps of silicene adsorbed with F, Cl, Br and I have a nonmonotonic change as the periodic number of the halogen elements increases. This is attributed to the transfer of contributions to band gaps from Si-Si bonding to Si-halogen bonding.
More Related Videos
Related Concept Videos
VSEPR Theory and the Basic Shapes
Hybridization of Atomic Orbitals I
Lewis Structures of Molecular Compounds and Polyatomic Ions
Hybridization of Atomic Orbitals II
Molecular Orbital Theory II
VSEPR Theory and the Effect of Lone Pairs

