国家自然科学基金(2008430311)

作品数：4被引量：1H指数：1
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The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N_2@C_(60))_2
《Chinese Physics B》2010年第11期368-371,共4页高虹 朱卫华 唐春梅 耿芳芳 姚长达 徐云玲 邓开明 
Project supported by the Special Foundation of National Natural Science (Grant No. 10947132);the Fundamental Research Funds for the Central Universities,the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University
The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer （N2@C60）2. Four N atoms sit at the cage centres i...
关键词：（C60）2 （N2@C60）2 dimer electronic property density functional 
The density functional study of the stabilities,bond characters,static linear polarisabilities,and aromaticities of the 'in-out' isomerism H_(n-60)@C_nH_(60)(n=70,72,74)
《Chinese Physics B》2010年第11期372-375,共4页唐春梅 朱卫华 邓开明 
Project supported by the Special Foundation of National Natural Science(Grant No. 10947132);the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University;the Fundamental Research Funds for the Central Universities
This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the ＇in-out＇ isomerism Hn-60@CnH60 （n = 70, 72, 74）. The binding ener...
关键词：CnHn C70H70 C72H72 density functional 
The stability,frontier orbitals,bond character,and static linear polarizability of the fluorinated fullerene H_(20)@C_(80)F_(60)
《Chinese Physics B》2010年第3期298-301,共4页唐春梅 曹青松 朱卫华 邓开明 
Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University;the Basic Scientific Research Foundation of National Central;the Special Foundation of the Natural Natural Science (Grant No. 10947132)
This paper uses the density functional theory under generalised gradient approximation to analyse the stability, frontier orbitals, bond character, and static linear polarizability of H20@C80F60, which has not been is...
关键词：C80 H20@C80H60 H20@C80F60 density functional theory 
Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C_(20)F_(20)(M=Sc-Ni)被引量：1
《Chinese Physics B》2010年第3期302-305,共4页唐春梅 朱卫华 邓开明 
Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University;the Basic Scientific Research Foundation of National Central;the Special Foundation of the Natural Natural Science (Grant No. 10947132)
This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 （M = Sc...
关键词：M@C20F20 transition metal magnetic property density functional 
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