, Volume 25, Issue 7, pp 3413–3418 | Cite as

The detection of NH3 with M&B40 (M = Be, Mg) clusters

  • Xiyuan SunEmail author
  • Saisai Cheng
  • Xing Feng
Original Paper


The M&B40 (M = Be, Mg) clusters as a potential sensor for NH3 pollutant detection were investigated with density functional theory (DFT) calculations. The considerable adsorption energy and charge transfers suggest the chemisorption between the M&B40 (M = Be, Mg) and NH3 molecule. The strong interaction between M&B40 (M = Be, Mg) and NH3 molecule is derived from the direct orbital overlaps between M and N atoms in NH3 molecule. According to the magnitude order of the variation of electrical conductivity, we found that Mg&B40 cluster is more feasible as a promising sensor for NH3 pollutant than Be&B40 cluster.


Be&B40 and Mg&B40 clusters DFT NH3 Gas sensor 


Funding information

This work is supported by the Project of Education Department in Sichuan Province (No. 15ZB0006).


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.College of ScienceSichuan Agricultural UniversityYa’anPeople’s Republic of China
  2. 2.College of Life ScienceSichuan Agricultural UniversityYa’anPeople’s Republic of China

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