Table 1 Adsorption energies E_ad (in eV) and bond lengths d (in Å) of the Mn_n (n = 1–4) clusters adsorbed on the monolayer and bilayer MoS₂.

Mn₂ cluster

2.633

—

—

—

Mn₃ cluster

2.791

—

—

—

Mn₄ cluster

2.764

—

—

—

pristine

—

—

2.437

—

Mn₁@MoS₂

—

2.207

2.610

−1.631

Mn₂@MoS₂

2.877

2.116

2.654

−2.897

Mn₃@MoS₂

2.720

2.181

2.556

−4.207

Mn₄@MoS₂

2.631

2.206

2.531

−4.725

pristine

—

—

2.432

—

Mn@MoS₂

—

2.327

2.472

−2.791

Mn₂@MoS₂

2.917

2.086

2.578

−5.013

Mn₃@MoS₂

2.956

2.238

2.457

−6.527

Mn₄@MoS₂

2.940

2.087

2.469

−8.787