Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface

• Published in: Structural chemistry Vol. 23; no. 5; pp. 1567 - 1572
• Main Authors: Beheshtian, Javad, Peyghan, Ali Ahmadi, Bagheri, Zargham, Kamfiroozi, Mohammad
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01.10.2012
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Original Research; Physical Chemistry; Theoretical and Computational Chemistry; Ab initio; Boron nitride cluster; Electrical conductivity; Density of state; Sensor
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-012-9970-9

The interactions between BN nanocluster of B 12 N 12 and small molecules (H 2 , NO, N 2 , and CH 4 ) were investigated by using density functional computations, exploiting the structural, and electronic properties of the adsorbate/cluster complexes. The calculated adsorption energies of the most stable states are −6.07, −3.66, −1.35, −1.06 kJ/mol for NO, N 2 , H 2 , and CH 4 molecules, respectively. Meanwhile, the interaction between the NO molecule and the cluster induces dramatic changes to the cluster’s electronic properties so that the HOMO/LUMO gap of cluster is approximately decreased to half of its original value. It was shown that this phenomenon leads to an increment in the electrical conductivity of the cluster at a definite temperature. Furthermore, it is revealed that the adsorption of N 2 , H 2 , and CH 4 molecules has no significant effect on the electronic properties of the cluster. Thus, this work suggests that the B 12 N 12 nano-cage selectively functions as a gas sensor device against NO molecule and the other molecules of H 2 , N 2 , and CH 4 .