Comparison of X12Y12 (X=Al, B and Y=N, P) fullerene-like nanoclusters toward adsorption of dimethyl ether

Abstract

Density functional theory (DFT) was used for studying the adsorption of dimethyl ether (DME) onto four nanoclusters: [Formula: see text] ([Formula: see text], B and [Formula: see text], P). The interaction energy along with the adsorption energy was investigated, and it was found that DME molecule has higher binding energies upon adsorption on Al-containing clusters, but on the other hand, it results in higher alteration in the electronic structure of B-containing cluster. Outcomes of charge analysis and frontier molecular orbital confirm higher alteration in the electronic structure of the later clusters, suggesting the possible potential of B[Formula: see text]N[Formula: see text] and B[Formula: see text]P[Formula: see text] as two sensitive sensors for DME. Nevertheless, Al-containing clusters showed much better adsorbent property, judging from their higher adsorption energies. The positive values of charge transfer upon DME adsorption confirm the p-type semiconducting property of all these clusters.