Energetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond distance dependence

First-principles study of Mn3 adsorbed on Au(111) and Cu(111) surfaces

“…The energy barrier for TS2 (image 4) is very close to the value of 122 meV observed when one of the Mn atoms forming the Mn 2 molecule moves from a fcc site to the nearest hcp site on the Au(111) surface. 32 For the Mn 3 /Cu(111) system, the atom coordinates in the transition state (TS) are very similar to the initial one. Once the top of the energy barrier is reached, the atoms move directly to the overall minimum energy state conguration in a monotonic way.…”

“…45,46 The climbing image NEB (cNEB) method 47,48 is commonly used to determine the saddle point in the energy barriers for the mobility of atoms and molecules on surfaces. 31,32,49 Here, we used the cNEB to determine the saddle point in the energy barriers in the transformation of the Mn 3 from a linear chain to the delta conguration by considering four images between the initial and nal states.…”

“…According to the literature, the lowest adsorption energy for a Mn atom adsorbed on Au(111) surface is reached when the Mn atom is coordinated with three Au atoms, preferentially on fcc sites. [32][33][34] Thus, in this work, we focus our study in the adsorption of Mn atoms on fcc-like sites. Fig.…”

“…According to the literature, when Mn 2 is adsorbed on Au(111) surface, it is required to overcome an energy barrier of z120 meV to move one Mn atoms to a near equivalent site, 34 whereas, the energy required to dissociate the molecule is around 200 meV. 32,34 In the case of Mn 2 /Cu(111), this migration requires overcoming an energy barrier of z30 and 290 meV to dissociate the molecule. 34 In this work, we study the trajectory along which one of the end Mn atoms in the linear AF arrangement moves to form the triangle AF D conguration, following a minimum energy path.…”

“…23,27,28 However, it has been proven that structural relaxation can change the magnetic properties of supported clusters. [29][30][31][32][33][34][35] In particular, it has been shown that the minimum energy magnetic state of manganese clusters is strongly related to the interatomic distances Mn-Mn, 12,32 feature that is discussed in detail in the following sections. The results for Fe clusters deposited on Cu(111) showed an FM ordering.…”