NDLI: Interaction of small molecules (NO, H$_{2}$, N$_{2}$, and CH$

Content Provider	Springer Nature Link
Author	Beheshtian, Javad Peyghan, Ali Ahmadi Bagheri, Zargham Kamfiroozi, Mohammad
Copyright Year	2012
Abstract	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$_{4}$.
Starting Page	1567
Ending Page	1572
Page Count	6
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	23
Issue Number	5
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-02-18
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ab initio Boron nitride cluster Density of state Electrical conductivity Sensor Physical Chemistry Computer Applications in Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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