Onset of crystalline order in oxygen clusters

Global Minimum Structures of Morse Clusters as a Function of the Range of the Potential: 81 ≤ N ≤ 160

“…The studies on the structures of clusters with increasingly larger sizes can eventually bridge the gap between isolated atoms/molecules and bulk material in a comprehensible manner. In fact, there is no direct experimental method for determining the structures of large free clusters, and in addition, the analysis of experimental data to obtain structural information always relies on comparison with the theoretical prediction of structural models, [1][2][3][4] so the theoretical prediction becomes more and more important. Many theoretical investigations on the structures of different clusters were carried out by computational methods.…”

Molecular Oxygen Trimer: Multiplet Structures and Stability

“…Furthermore, most of the detailed studies on neutral trimers have relied on the infrared activity of the monomers. [2,3] In this sense it is worth noticing that most of the studies on neutral molecular oxygen clusters so far have concentrated on the dimer, [4][5][6][7][8][9][10][11][12][13][14][15] the only exceptions we know about are a theoretical study of large clusters [16] and Stern-Gerlach studies [17,18] where only the total spin of the system is determined. In the more recent study where dimer, trimer and tetramer were analyzed they found a small deflection consistent with singlet states; however, the authors point out that the deflection is larger than the experimental error suggesting nonzero spin states could be present.…”

Putative Global Minimum Structures of Morse Clusters as a Function of the Range of the Potential: 161 ≤ N ≤ 240

“…The studies on the structures of clusters with increasingly larger sizes can eventually bridge the gap between isolated atoms/molecules and bulk material in a comprehensible manner. In fact, there is no direct experimental method for determining the structures of large free clusters, and in addition, the analysis of experimental data to obtain structural information always relies on comparison with the theoretical prediction of structural models, − so the theoretical prediction becomes more and more important. Many theoretical investigations on the structures of different clusters were carried out by computational methods.…”