Adsorption energy for co gas molecule in grapheme-boron-nitride nano-ribbon using first principle study

Other Title(s)

طاقة الامتزاز لجزيء أول أوكسيد الكاربون في أشرطة الكرافين-بورون نترايد بواسطة مبدأ الطاقة الأولي

Joint Authors

Abd al-Jalil, Haydar Muhammad
Majbal, Muhammad Iyad

Source

مجلة كلية التربية الأساسية للعلوم التربوية و الإنسانية : مجلة علمية محكمة

Publisher

University of Babylon College of Basic Education

Publication Date

2020-09-30

Country of Publication

Iraq

No. of Pages

10

Main Subjects

Physics

Topics

• Boron
• Adsorption
• Graphene
• Energy gap

English Abstract

In this paper density function theory (DFT) and time-depending (TD-DFT) utilizing to compute ground state and excitation proprieties for graphene/boron-nitride nano-ribbon.

Ground state calculation explains all bonded length for relaxation system are agreement with an experimental study.

Energy gap for two nano system in a range of semiconductor devices that able use at the sensor of gas.

Adsorption energy for system Graphene/CO is more stable from system B-N/CO system, this result appear for distances more than 1.5 Angstrom some of adsorption energy reached 0 eV and take positive value.

Reverse from system Graphene/CO began from 15.5 eV and steady on 2.2 eV.

Optical proprieties showed the nearest distance between two reactant 1 and 1.5 Angstrom graphene/CO system shifted towered infrared spectrum region and back to the stable state when distance increasing between graphene nano-ribbon, B-N/CO system by interaction with gas molecule shifted towered blue-shifted also when gas molecule go far from ribbon UV_Visible shifted to violet spectrum.

FTIR spectrum proved chemical adsorption by appearing peak of CO gas molecule.

Data Type

Conference Papers

Record ID

BIM-1241125

• APA
• MLA
• AMA