Mechanical and electronic properties of endofullerene Ar@C60 and Kr@C60 studied via structure distortions
作者： Zhi-Yin Wang , Ke-He Su , Xiao-Ping Yao , Yu-Long Li , Fang Wang
DOI: 10.1016/J.MATCHEMPHYS.2009.09.014
关键词: Anisotropy 、 Fullerene 、 Molecule 、 Nanostructure 、 Potential energy surface 、 Atomic physics 、 Density functional theory 、 Spectral line 、 Potential energy 、 Chemistry 、 General Materials Science 、 Condensed matter physics
摘要: Abstract Elastic, strength, electronic properties and vibrational spectra of Ar@C60 Kr@C60 (Ih) in their ground state (X 1Ag) were investigated with density functional theory at B3PW91/6-31G level via structure distortions. The elastic obtained from the potential energy curves (PECs) all five independent distortional directions molecules symmetries (1) D5d, (2) D3d, (3) D2h, (4) C2h(1) (5) C2h(2). PECs examined towards where structures destroyed. necessary energies to destroy thus obtained, which illuminated stability Kr@C60. found be anisotropy accurately fitted into polynomials. Elongations direction D5d compression D2h encountered surface cross-linkages, might considered as a single electron pump for further application design devices. Time-dependent analysis predicted significant changes associated Similarities differences compared those C60, He@C60 Ne@C60.
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