Study of Hydrogen molecule and Hydrogen molecular ion confined in C60 fullerene

被引：0

作者：

Tayebirad, G. ^{[1
]}

Molayem, M. ^{[1
]}

Neek-Amal, M. ^{[2
,3
]}

机构：

[1] Iran Univ Sci & Technol, Dept Phys, Tehran 1684613114, Iran

[2] Inst Studies Theoret Phys & Math IPM, Dept Nanosci, Tehran, Iran

[3] Shahid Rajaei Univ, Dept Phys, Tehran 16788, Iran

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2008年 / 5卷 / 03期

关键词：

fullerene; shell model; ground state energy;

D O I：

10.1166/jctn.2008.2482

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ground state energies and electrons distribution of endohedrally confined Hydrogen molecule and Hydrogen molecular ion by a molecule of C-60 has been studied. We have used in our Diffusion Monte Carlo method study a familiar attractive shell model for C-60 cage. The variation of ground state energies and electron distribution due to the strength of attractive potential have been computed. The effects of small variation of nuclei distance and attractive shell thickness have also been studied.

引用

页码：366 / 374

页数：9

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