# Comment on ”Quantum Scattering of Heavy Particles from a 10 K Cu(111) Surface”

In a recent Letter Althoff et al.  reported a study of scattering of thermal Ne, Ar and Kr atoms from Cu(111) surface in which they assessed the corresponding Debye-Waller factor (DWF) as a function of the particle mass $`m`$ in a wide range of substrate temperature $`T`$. The experiments were interpreted by the semiclassical DWF theory  in which the projectile is treated as moving on the classical recoilless trajectory $`𝐫(t)`$ and the surface vibrations are quantized. This gives the DWF in the form $`I_{00}=\mathrm{exp}[2W(m,T)]`$ where the Debye-Waller exponent $`2W`$ (DWE) in the essentially one-dimensional (1D) approach of Refs.  and the limit $`T0`$ depends on the particle incoming energy $`E_i`$, surface Debye temperature $`\mathrm{\Theta }_D`$ and the static atom-surface potential $`V(z)`$, but not on $`m`$. On the other hand, in the scattering regime $`T\mathrm{\Theta }_\tau =\mathrm{}/(k_B\tau )`$ and $`\mathrm{\Theta }_\tau <\mathrm{\Theta }_D`$, where $`\tau `$ is the effective collision time, it scales as $`2Wm^{1/2}T`$. However, the experiments described in  were carried out in the quantum scattering regime in which, as we show below, neither of the above semiclassical scalings holds and the semiclassical DWE significantly deviates from the exact quantum one both in the low and high $`T`$-limits, irrespective of the functional form of $`V(z)`$. Hence, the quantum scattering data  cannot be reliably interpreted by the semiclassical but rather by the quantum theory.

To substantiate the above statements we carry out fully three-dimensional quantum  and semiclassical  calculation of the DWF relevant to the experiments of Ref. . We start from the quantum DWE (c.f. Ref. , Eq. (3)) in which we also include prompt sticking processes because of their large contribution to the quantum DWF and use theoretical $`V(z)`$’s from  which produce closer fit of the semiclassical DWF to the data. The quantum DWF has the correct semiclassical limit  which enables pinpointing the break down of the semiclassical description. A comparison of the measured  and calculated DWF’s shown in Fig. 1 reveals general agreement between the measured and quantum and not the semiclassical values, and thereby establishes the validity of the quantum approach. A systematic small underestimate at very low $`T`$ appears because our results are uncorrected for $`T`$-independent diffuse elastic scattering. The breakdown of the semiclassical approach is illustrated in Fig. 2 which shows the $`m`$-dependence of the quantum and semiclassical DWE’s calculated in the low (main panel) and high (inset) $`T`$-limit for fixed $`V(z)`$ and $`E_i`$. It is seen that the semiclassical 1D scaling results for the DWE are reached for masses which largely exceed those of the scattered atoms (classical limit). Hence, although our calculations support the conjectures of Ref.  on the $`m`$-dependence of the DWF for heavy particle-surface scattering in the classical limit, they also demonstrate that the semiclassical approach invoked to interpret the data  is not yet applicable in the studied scattering regime and that the quantum approach should be used instead.