adsorption behavior of the al- and ga-doped b12n12 nanocages on con (n=1, 2) and hnx (n=2, 3 and x=o, n): a comparative study

in this work, density functional theory (dft) calculations are performed at the m06-2x/6-31+g* level to the adsorption of con (n=1, 2) and hnx (n=2, 3 and x=o, n) molecules onto pristine, al- and ga-doped b12n12 nanocages. we study the effect of al- and ga-doped on the sensing properties of b12n12 nanocage. this study clarifies the electrical behavior which obtained from interaction between the b12n12, al- and ga-doped b12n12 nanocages and con (n=1, 2) and hnx (n=2, 3 and x=o, n).

the more stable structures are obtained on the minimum energy and non-imaginary vibrational frequencies. the results indicate a strong interactions obtained for the b12n12-nh3, alb11n12-nh3 and gab11n12-nh3 complexes with values of -1.54, -2.32 and -2.34 ev. calculations clarify that the al-doped b12n12 can significantly improve both the adsorption energy and electronic properties of nanocage to nh3. finally, the al-doped b12n12 is awaited to be a potential novel sensor for indicating the presence con (n=1, 2) and hnx (n=2, 3 and x=o, n) molecules.