CAJ | 학술논문

用分子图形学方法设计出26种P10模型，并对其进行了分子力学、PM3半经验量子化学和Hartree-Fock从头算优化。在P10原子团簇模型设计中，磷原子采用一、二、三或四配位。大部分P10的模型是在P9+和P8的模型上分别增加1、2个原子生成的。这些模型包括15种在势能面上局域极小点和11种鞍点（或过渡态）。从模型优化后的能量比较可知，2个四面体P4与1个P2通过4个单键连接的桥式结构最稳定。从最稳定楔状P8可以派生多种构型，其中有一种的能量也相当低。由正四面体P4和楔状P8派生出的结构具有能量优势，它们是构造大分子磷原子团簇的重要的结构基元。在模型几何优化中，得到了带有2个一配位原子的特殊结构，它含有2个三键（1.95A）。
용분자도형학방법설계출26충P10모형，병대기진행료분자역학、PM3반경험양자화학화Hartree-Fock종두산우화。재P10원자단족모형설계중，린원자채용일、이、삼혹사배위。대부분P10적모형시재P9+화P8적모형상분별증가1、2개원자생성적。저사모형포괄15충재세능면상국역겁소점화11충안점（혹과도태）。종모형우화후적능량비교가지，2개사면체P4여1개P2통과4개단건련접적교식결구최은정。종최은정설상P8가이파생다충구형，기중유일충적능량야상당저。유정사면체P4화설상P8파생출적결구구유능량우세，타문시구조대분자린원자단족적중요적결구기원。재모형궤하우화중，득도료대유2개일배위원자적특수결구，타함유2개삼건（1.95A）。
Twenty-six P10 models werea cquired with molecular graphics and then carriedout the optimizations with molecular mechanics,PM3 semi-empirical and ab intio calculations.The phosphorus atoms could be in one-fold,two-fold,three-fold and four-fold in these models.Most of models are designed by adding one or two atoms in the P8 and P9+clusters.Fifteen models having local minimum on the potential-nergysurfaceareshowed.Elevenmod~els(thesaddlepointorthetransitivestate)havingnegativeeigenvaluealsobedisplayed.Fromcomparingthetotalenergiesofthedifferentmodels,thestructuresderivedfromthetetrahedralP4byconnectingP2withfoursinglebondsarefavorinthetotalenergy.ManymodelscanbederivedfromcuneaneP8byaddingtwotwo-foldatoms,oneofthemisquitestablealso.ThetetrahedralP4andthecuneaneP8playtheimportantrolesinthecompositionsofthelargephosphorusclusters.Aspecialstructurecontainingtwoone-foldatoms,twotriplebond(1.95Ao),wasobtainedaftergeometryoptimization.Thetotalenergiesofnegativeeigenvaluearenormallyhigherthanthelocalminimum.