Search for the structures, stabilities, IR spectra, and thermodynamic properties of the asymmetric clusters (HClBN3)n (n = 1–6)
- Authors: Wang A.1, Chen Z.2, Ma D.1, Xia Q.1
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Affiliations:
- School of Chemistry and Chemical Engineering
- Yishui Campus
- Issue: Vol 90, No 13 (2016)
- Pages: 2541-2549
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169099
- DOI: https://doi.org/10.1134/S0036024416130021
- ID: 169099
Cite item
Abstract
The density functional theory (DFT) method has been employed to systematically investigate the geometrical structures, stabilities, IR spectrum and thermodynamic properties of small asymmetric clusters (HClBN3)n (n = 1–6). When n ≥ 2, the optimized results suggest that the (BNα)2n cyclic structures with alternating boron and α-nitrogen atoms are observed in clusters. The influences of cluster size on the structures of clusters were discussed. The second-order difference in energies show that the (HClBN3)3 isomer is the most stable among the asymmetric clusters (HClBN3)n. Four main characteristic regions are obtained and assigned for the calculated IR spectra. A study of their thermodynamic properties suggests that monomer 1 forms clusters (2–6) thermodynamically favorable by the enthalpies at 298.2 K.
About the authors
Aixiang Wang
School of Chemistry and Chemical Engineering
Email: xiaqiying@163.com
China, Linyi, 276005
Zhidu Chen
Yishui Campus
Email: xiaqiying@163.com
China, Yishui, 276400
Dengxue Ma
School of Chemistry and Chemical Engineering
Email: xiaqiying@163.com
China, Linyi, 276005
Qiying Xia
School of Chemistry and Chemical Engineering
Author for correspondence.
Email: xiaqiying@163.com
China, Linyi, 276005