Open AccessTHE ELECTRONIC STRUCTURE AND STABILITY OF M@C28 (M=Ti,Zr,Hf) ENDOHEDRAL COMPLEXES
Author(s) -
Huang Chun-Hui,
Junqian Li
Publication year - 1999
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.48.633
Subject(s) - materials science , electronic structure , binding energy , atom (system on chip) , cluster (spacecraft) , density functional theory , atomic physics , ab initio , stability (learning theory) , molecular physics , computational chemistry , physics , chemistry , quantum mechanics , computer science , programming language , embedded system , machine learning
We have studied the electronic structure of M@C28(M=Ti,Zr,Hf) endohedral complexes with ab initio method in B3-LYP effective core potential model and density functional theory.The computations were carried out for the geometry optimizations,which determined the structure constants of atoms in ground states,and the analysis of natural bond orbital.The interaction of Ti atom and C28 cluster was very different from that of Zr (or Hf) atom and C28 cluster. It occurred on the atomic configuration,the bonding character and the distribution of electronic states etc.According to the estimation of binding energy,three complexes could exist stably,and Zr@C28 and Hf@C28 were more stable than Ti@C28.The results have been analyzed and discussed,also compared with those in the literatare.