Structural stability and energetics of the phosphorus microclusters P2 to P10: an MNDO calculation

The Structures of P 8 and P 9 Clusters

“…Their result shows that the most stable isomer of P 8 is not cubic, but of "cuneane" structure. Comparing the structures of P 8 suggested by previous calculations [9,[15][16][17], we find that there are differences on the sequence of stability though the ground state structure of P 8 is the same. Four forms of P 8 were revealed from his calculations.…”

“…This is because qðxÞ À q sc ðxÞ goes to zero smoothly as x approaches x 0 and consequently the leading term of E H ½qðxÞ À E KS ½q sc ðxÞ is proportional to ðx À x 0 Þ 2 . [9,[15][16][17]. phys.…”

“…Ab initio calculations [10][11][12][13][14] were restricted to the cubic (with O h symmetry) form of P 8 , due to the assumption that the most favorable, strain-free bonding configuration of phosphorus is p 3 with three mutually orthogonal bonds. Yilmaz [16] investigated the geometries of isomers of phosphorus P 2 to P 10 using the MNDO method. They suggested four structures for P 8 .…”

“…Yilmaz [16] investigated the geometries of isomers of phosphorus P 2 to P 10 using the MNDO method. As for the P 9 clusters, to the best of our knowledge, there are only two calculations [16,18] in the literature. Hä ser et al [17] investigated the energetic stability of phosphorus clusters up to P 28 with ab initio SCF and MP2 methods.…”

“…Four forms of P 8 were revealed from his calculations. Yilmaz [16] obtained six structures of P 9 with the MNDO method. Five structures of P 8 were performed in their calculations.…”