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A DFT Study on the Structures and Properties of CnN4(n=2~10) Clusters(PDF)

《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2008年03期
Page:
81-85
Research Field:
化学
Publishing date:

Info

Title:
A DFT Study on the Structures and Properties of CnN4(n=2~10) Clusters
Author(s):
Shao JinglingShi RongweiZhu XiaoleiLu Xiaohua
School of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
carbon n itr ide cluster DFT ioniza tion energy e lec tron affinity
PACS:
O613.71
DOI:
-
Abstract:
Geom etr ies, ene rg ies, physical prope rties o f five c lasses o f CnN4 ( n= 2~ 10) c lusters are computed us ing the B3LYP /6- 31G ( d ) / /CCSD( T) /6- 31G ( d ) m ethod fo llow ed by v ibra tiona l frequency ana ly sis. Results dem onstrate tha t the geom etr ies and properties of the clusters o f ser ies 1, 4, and 5 exh ib it odd /even a lternation chang e. The structures, stabilities, and ab ilities o f push-pu ll e lectron of these c lusters are d iscussed based on the re la tive ene rgy separation, bind ing energy per atom, vertica l ionization ene rgy, ve rtica l e lectron affinity, and energy gap o f frontie r orbita ls ( HOMO and LUMO).

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Last Update: 2013-05-05