publication . Article . 2017

A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde

Vahabi, Vahid; Soleymanabadi, Hamed;
Open Access
  • Published: 12 Oct 2017 Journal: Journal of the Mexican Chemical Society, volume 60 (issn: 1870-249X, eissn: 2594-0317, Copyright policy)
  • Publisher: Sociedad Quimica de Mexico, A.C.
Abstract
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 ...
Subjects
free text keywords: Nanostructures, Surfaces, Ab initio calculations, Nanoestructuras, cálculos ab-initio, Estructura electrónica, General Chemistry, Chemical physics, Gibbs free energy, symbols.namesake, symbols, Adsorption, Computational chemistry, Inorganic chemistry, Superficies, Chemisorption, Band gap, Ab initio quantum chemistry methods, Chemistry, Electronic structure, Physisorption
Related Organizations
40 references, page 1 of 3

1. Mine, Y.; Melander, N.; Richter, D.; Lancaster, D.G.; Petrov, K.P.; Tittel, F.K. Appl. Phys. B. 1997, 65, 771-774.

2. Dingle, P.; Franklin,P. Ind. Built. Environ. 2002, 11, 111-116.

3. Vairavamurthy, A.; Roberts, J.M.; Newman, L. Atmos. Environ. 1992, 26, 1965-1993.

4. Beheshtian, J.; Peyghan, A.; Bagheri, Z. Struct. Chem. 2013, 24, 1331-1337

5. Beheshtian, J.; Peyghan, A.; Noei, M. Sens. Actuators B: Chem. 2013, 181, 829-834

6. Noei, M.; Peyghan, A. J. Mol. Model. 2013, 19, 3843-3850

7. Rastegar, S.; Peyghan, A.; Soleymanabadi, H. Physica E. 2015, 68, 22-27

8. Peyghan, A.; Noei, M. J. Mex. Chem. Soc. 2014, 58, 46-51.

9. Nagarajan, V.; Chandiramouli, R.; Sriram, S.; Gopinath, P. J. Nanostruct Chem. 2014, 4, 1-16.

10. Beheshtian, J.; Peyghan, A.; Bagheri, Z.; Kamfiroozi, M. Struct. Chem. 2012, 23, 1567-1572.

11. Nazari, M.; Ghasemi, N.; Maddah, H.; Motlagh, M. J Nanostruct Chem, 2014, 4, 1-5.

12. Peyghan, A.; Soleymanabadi, H.; Bagheri, Z. J. Mex. Chem. Soc. 2015, 59, 66-72.

13. Noei, M.; Ebrahimikia, M.; Saghapour, Y.; Khodaverdi, M.; Salari, A.; Ahmadaghaei, N. J. Nanostruct Chem. 2015, 5, 213-217.

14. Talwatkar, S.; Sunatkari, A.; Tamgadge, Y.; Pahurkar, V.; Muley, G. J Nanostruct Chem. 2015, 5, 205-212.

15. Beheshtian, J.; Peyghan, A.; Bagheri, Z. J. Mol. Mod., 2013, 19, 2197-2203.

40 references, page 1 of 3
Powered by OpenAIRE Open Research Graph
Any information missing or wrong?Report an Issue
publication . Article . 2017

A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde

Vahabi, Vahid; Soleymanabadi, Hamed;