遗传算法研究贵金属团簇的基态结构.pdfVIP

( ) 38 2 V ol. 38, N o. 2 JOU RN A L OF NA NJIN G U N IV ERSIT Y 2002 3 M ar . , 2002 ( N AT U RA L SCIEN CES) X 李天信, 王广厚 ( , , 2 1009 3) , 3855 75 . , ( N = 3 855) . , , , O 4 Studies on the Optimal Structures of Some Noble Metal Clusters by an Improved Genetic Algorithm L i Ti anx i n, Wang Guang hou ( N at ional L aboratory of Solid State M icrostru ctures, Departm ent of Physics, N anjing U niversity, N anj ing , 2 10093, China) Abstract: T he authors have studied the ground state conf igur at ions of copper and gold clu sters w ith 38, 55 and 7 5 atom s resp ectively by u sing Genetic A lgor ithm w hich h as been modif ied by setting f itness function and selection rule of evolution . T he interaction amony atoms is described by a G upta- like sem-i empir ical potential b ased on the second- mom ent appro xim ation of tig ht- binding schem e. T he prom inent diff erences betw een the optim al structur es o f copper and gold clusters have been illustrated by common- neighbor- analysis as w ell as the distr ibut ion of interatom ic distance. T he authors deem ed that the sho rt- rang e characteristic of co herent interaction h ave among gold atoms should an sw er fo r the disorder of atom arrangem ent in t he g round state conf igur atio ns ( N = 38, 55) . Key words: cluster , genetic algor ithm , tig ht- binding mo de, common- neig hbor analysis , [ 1~ 4] . , X ( EXAF S) [ 5]