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The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters
Author(s) -
Zhang DanDan,
Wu Di,
Yang Hui,
Yu Dan,
Liu JiaYuan,
Li ZhiRu,
Li Ying
Publication year - 2017
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201700105
Subject(s) - chemistry , beryllium , carbon fibers , doping , fullerene , cluster chemistry , dopant , cluster (spacecraft) , molecular orbital , crystallography , atomic physics , condensed matter physics , molecule , physics , organic chemistry , materials science , composite number , computer science , composite material , programming language
The global minimum structures of the carbon‐doped Be n ( n = 1–12) clusters are obtained at the B3PW91/6‐311+G(d) level and compared with those of pure beryllium clusters. It is found that the carbon dopant prefers to be located outside the host Be n cage and tends to be tetracoordinated. The evolution of the electronic and energetic properties of Be n C is studied using the QCISD(T) method. Results show that the introduction of carbon doping strengthens intracluster interaction of beryllium clusters. Besides, the Be 3 C and Be 8 C clusters, with their particular stability, are considered as magic‐number clusters in the Be n C series. Molecular‐orbital (MO) analysis indicates that both clusters have fully filled electron shells, whereas the contribution of the carbon atomic orbital leads to MO energy‐level disorder of the Be n C clusters.