A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde
Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
View: 499
This Paper With 11 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
DTUCONF01_058
تاریخ نمایه سازی: 1 دی 1397
Abstract:
It has been previously demonstrated that the electronic properties of pristine BN nanotubes and graphene-like sheets are not sensitive toward presence of H2CO gas. Here, the adsorption of H2CO on the external surface of B12N12 nano-cage is studied using X3LYP and Minnesota density functional calculations. Three different adsorption behaviors were found including physisorption, chemisorption, and chemical functionalization. Gibbs free energy changes at room temperature and 1 atm pressure is in the range of -0.07 to -2.00 eV (X3LYP). The HOMO-LUMO energy gap of the cluster dramatically decreases after the H2CO chemisorption. Thus, B12N12 nanocluster may be used in gas sensor devices for H2CO detection.
Keywords:
Authors
Vahid Vahabi
Islamic Azad University, Central Tehran Branch, Tehran, Iran