Investigation of the influence of Br- and As-doped silica single-wall nanotubes: Hartree–Fock method

Bulletin of Materials Science

ABDEL-BASET H MEKKY^1,2¹ 

[1] Faculty of Science and Arts El-Mozneb, Qassim University, El-Mozneb 51931, Kingdom of Saudi Arabia^1;High Institute of Engineering and Technology, Buhaira, Egypt^2

关键词: Silica nanotubes;    HF method;    Gaussian model;    electronic and structural properties;    optical band gaps;    hardness.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

Synthesis of silica single-wall nanotubes was reported based on single-membered ring (single unit cell) with the element As. These results are supported by performing the Hartree–Fock/6-311G method. The electronic structure, opticalband gaps, hardness ($\eta$) and softness ($S$) are discussed. No difference in the computed bond length and angle of doped silica was found. Doping of As and Br atoms leads to a decrease in the energy gap of pure silica. This will make the silica doped with Br and As molecules not require more energy to be excited.

【 授权许可】

CC BY