采用半经验和第一性原理方法研究了单个氢搀杂的内生富勒烯H@C60及外生富勒烯HC+60.与Bingel变换实验一致,作者发现氢的确位于C60中心.HC+60的几何构型与HC60接近.它的最低空轨道强烈地局域在搀杂氢位.其最高占据轨道与最低空轨道的能隙比C60减小一半.计算的电子谱与实验的一致表明HC60确实能被氧化.国家自然科学基金; 第三世界科学院资助项目中文核心期刊要目总览(PKU)中国科学引文数据库(CSCD)03412-4183
Li6C60 has been chosen as the most representative system to study the hydrogenation mechanism in alk...
First principles calculations based on gradient corrected density functional theory and molecular dy...
計畫編號：NSC83-0208-M032-013研究期間：199308~199501研究經費：1,049,000[[abstract]]為了配合研究工作之需求,建立3至5套量產 球烯及碳管之設備,以製...
Bu tezde, çesitli karbon yapıların hidrojen depolama kapasiteleri DFT de dahil olmak üzere yarı-ampi...
Structural and electronic properties of certain endohedrally doped C-60 has been investigated by per...
<div><p>A DFT study is performed to investigate the electronic and magnetic properties of partially ...
Im Rahmen der vorliegenden Arbeit wurde eine neue Hochfrequenzofenanlage (HF-Stand II; 60 KW, 420 KH...
It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrop...
Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically ...
The cage structure of C60 fullerenes with encapsulated metal atoms, i.e. endohedral fullerenes (M@C6...
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal bind...
The goal of this project was to prepare 10 mg amounts of a number of high fullerenes as well as endo...
This work focuses on the theoretical study of the physical and chemical properties of endohedral ful...
The geometrical structures and electronic properties of fullerene C-44 and its hydrogenates have bee...
The results of recent investigation of fullerenefullerene hydride system as a potential high capacit...
Li6C60 has been chosen as the most representative system to study the hydrogenation mechanism in alk...
First principles calculations based on gradient corrected density functional theory and molecular dy...
計畫編號：NSC83-0208-M032-013研究期間：199308~199501研究經費：1,049,000[[abstract]]為了配合研究工作之需求,建立3至5套量產 球烯及碳管之設備,以製...
Bu tezde, çesitli karbon yapıların hidrojen depolama kapasiteleri DFT de dahil olmak üzere yarı-ampi...
Structural and electronic properties of certain endohedrally doped C-60 has been investigated by per...
<div><p>A DFT study is performed to investigate the electronic and magnetic properties of partially ...
Im Rahmen der vorliegenden Arbeit wurde eine neue Hochfrequenzofenanlage (HF-Stand II; 60 KW, 420 KH...
It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrop...
Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically ...
The cage structure of C60 fullerenes with encapsulated metal atoms, i.e. endohedral fullerenes (M@C6...
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal bind...
The goal of this project was to prepare 10 mg amounts of a number of high fullerenes as well as endo...
This work focuses on the theoretical study of the physical and chemical properties of endohedral ful...
The geometrical structures and electronic properties of fullerene C-44 and its hydrogenates have bee...
The results of recent investigation of fullerenefullerene hydride system as a potential high capacit...
Li6C60 has been chosen as the most representative system to study the hydrogenation mechanism in alk...
First principles calculations based on gradient corrected density functional theory and molecular dy...
計畫編號：NSC83-0208-M032-013研究期間：199308~199501研究經費：1,049,000[[abstract]]為了配合研究工作之需求,建立3至5套量產 球烯及碳管之設備,以製...
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