西北师范大学学报(自然科学版)
西北師範大學學報(自然科學版)
서북사범대학학보(자연과학판)
Journal of Northwest Normal University (Natural Science)
2015年
6期
39-43,77
,共6页
B16N16%B16N16Lin%稳定性%电子结构
B16N16%B16N16Lin%穩定性%電子結構
B16N16%B16N16Lin%은정성%전자결구
B16 N16%B16 N16 Lin cluster%stability%electronic structure
基于密度泛函理论B3LYP/6‐31G(d ,p)方法,研究了Li原子与B16 N16团簇的结合方式和稳定性,并分析了电子结构.结果表明,2个Li原子担载到1个B原子形成2个B‐N键时最稳定, Li原子的平均结合能约为1.0 eV ,大于Li原子之间的结合能, Li原子不会在团簇表面发生聚集.在B16 N16 Lin (n=1,2,3,4,6,12)体系中, Li原子向团簇转移电子,随着Li原子数目的增加, Li原子的净电荷由0.72 e减少到约0.50 e , Li原子的2s轨道形成的占据轨道不断升高,体系的能隙由2.64 eV减小到1.59 eV .
基于密度汎函理論B3LYP/6‐31G(d ,p)方法,研究瞭Li原子與B16 N16糰簇的結閤方式和穩定性,併分析瞭電子結構.結果錶明,2箇Li原子擔載到1箇B原子形成2箇B‐N鍵時最穩定, Li原子的平均結閤能約為1.0 eV ,大于Li原子之間的結閤能, Li原子不會在糰簇錶麵髮生聚集.在B16 N16 Lin (n=1,2,3,4,6,12)體繫中, Li原子嚮糰簇轉移電子,隨著Li原子數目的增加, Li原子的淨電荷由0.72 e減少到約0.50 e , Li原子的2s軌道形成的佔據軌道不斷升高,體繫的能隙由2.64 eV減小到1.59 eV .
기우밀도범함이론B3LYP/6‐31G(d ,p)방법,연구료Li원자여B16 N16단족적결합방식화은정성,병분석료전자결구.결과표명,2개Li원자담재도1개B원자형성2개B‐N건시최은정, Li원자적평균결합능약위1.0 eV ,대우Li원자지간적결합능, Li원자불회재단족표면발생취집.재B16 N16 Lin (n=1,2,3,4,6,12)체계중, Li원자향단족전이전자,수착Li원자수목적증가, Li원자적정전하유0.72 e감소도약0.50 e , Li원자적2s궤도형성적점거궤도불단승고,체계적능극유2.64 eV감소도1.59 eV .
Using density functional theory B3LYP/6‐31G (d ,p) , the binding manners , stabilities and electronic structures of Li atoms on B16 N16 cluster are investigated. The results show that the most stable structure is a pair of Li atoms supported on two B‐N bonds by one B atom . The binding energy of the Li atoms is about 1.0 eV which is greater than the binding energy between two Li atoms ,so the Li atoms can not cluster on the surface of the cluster . The electron is transferred from the Li atoms to the cluster in the B16 N16 Lin (n=1 ,2 ,3 ,4 ,6 ,12) systems . With the increasing of the number of Li atoms , the net charge on the Li atoms is decreased from 0.72 e to 0.50 e . The occupied orbitals forming by Li 2s are pushed up gradually . The energy gap of the systems is reduced from 2.64 to 1.59 eV .