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The configurations, electronic, and magnetic properties of the H2DBP-M clusters have been investigated via density functional theory. The results reveal that the TM atoms for the H2DBP-M (M = Sc , Y, Zr, Nb, Lu, and Hf) clusters deviate from the center planes of the clusters. The H2DBP-M (M = Sc , Y, and Lu) clusters display the largest dipole magnitudes. Based on the binding energy per atom and HOMO-LUMO gap, the H2DBP-Ni and H2DBP-Lu clusters are the most favorable for synthesis. The charge transfer amounts of the TM (TM = Sc , Zn, Y, Cd, Hf, and Hg) atoms for the H2DBP-M clusters are larger. The TM-d orbitals of the H2DBP-M (M = Ti ∼ Co and Cu) clusters contribute significantly to the Fermi levels. The spin densities of the TM atoms for the H2DBP-M clusters reduce to 0 except for that (V = 2. 4 5 9 | e |) of the H2DBP-V clusters. [ABSTRACT FROM AUTHOR]

The boron nitrides as excellent sensors are adopted to detect some harmful gases. The adsorption sites and lengths of the boron nitrides are very important to improve the adsorption capacity. The structures, stabilities and electronic properties of the COBmNm and CO@BmNm (m=48, 96 and 144) nanotubes with different lengths have been investigated by using density functional theory. The longer BmNm, COBmNm and CO@BmNm clusters are more stable. The adsorption of the CO molecules at the ends of BmNm nanotubes competes with the insertion of the CO molecules in the BmNm nanotubes. The COBmNm clusters exhibit higher chemical reactivity than the CO@BmNm clusters. The lengths of the BmNm nanotubes have little effect on the chemical reactivity of the nanotubes. The charge transfer amounts of the O atoms increase while those of the C atoms of the COBmNm and CO@BmNm clusters are almost the same with the increase of cluster lengths. The CO molecules lose fewer electrons (0.174|e|, 0.164|e|, 0.158|e|) to the BmNm nanotubes of the COBmNm clusters while the CO molecules obtain fewer electrons (−0.028|e|, −0.045|e|, −0.045|e|) from the BmNm nanotubes of the CO@BmNm clusters. [ABSTRACT FROM AUTHOR]