. 2020 Jan 14;11:278. doi: 10.1038/s41467-019-14064-7

Table 2.

Adsorption energies and orientations for water at different adsorption sites on Bi $_{2}$ Te $_{3}$ .

Position	Orientation	$E_{a}$ (eV)	$Δ E_{a}$ (meV)
1-Te	ho	−0.171	100
1-Te	ld	−0.158	113
2-Bi	skew	−0.271	0
2-Bi	ho	−0.225	46
3-Te	skew	−0.250	21
3-Te	ho	−0.241	29

The adsorption energy $E_{a}$ and the energy difference $Δ E_{a}$ relative to the most favourable adsorption site for H $_{2}$ O on Bi $_{2}$ Te $_{3}$ . The table shows adsorption on top of the first layer Te atom (1-Te), the second layer Bi atom (2-Bi) and the third layer Te atom (3-Te). The optimised orientations of the H $_{2}$ O molecule on the according positions are horizontal (ho), with a single OH bond pointing down (ld) or at an intermediate angle (skew)—i.e. with the OH bond being neither perpendicular nor horizontal to the surface