COMPARATIVE STUDY OF ALKALI METAL-DOPED C_(60) SOLIDS

S. CHANDRA; PALLAVI; S.C. UPADHYAYA; RAKESH KUMAR

首页> 外文期刊>Acta Ciencia Indica >COMPARATIVE STUDY OF ALKALI METAL-DOPED C_(60) SOLIDS

【24h】

COMPARATIVE STUDY OF ALKALI METAL-DOPED C_(60) SOLIDS

机译：掺杂碱金属的C_（60）固体的比较研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A simple model has been proposed to calculate the cohesive energy and other related bulk properties of alkali-doped C_(60) solids. In our earlier work we have successfully explained the bulk properties of K-, Rb- and Cs-doped C_(60) solids. The system is treated as an ionic solid, where van der Waals interactions have also been taken into account. The nature of interactions does not change when doped with sodium or other alkali atoms. The present work specifically deals with bulk properties of sodium and mixed alkali-doped M_3C_(60) solids and in general alkali-doped C_(60) solids. Highly doped sodium systems are of extreme importance due to clustering of sodium atoms at octahedral sites. Our results for lattice constant are in good agreement with other experiments and calculations. Our method also allows us to estimate the distribution of excess tharge among the clusters. We find that the Na atoms at tetrahedral sites are fully ionized, i.e. exist as Na~+ while those at octahedral sites, which exist as clusters whenever n > 3 in Na_nC_(60), are partially ionized such that the total charge on C_(60) molecule is six-electron units.

机译：提出了一个简单的模型来计算碱掺杂的C_（60）固体的内聚能和其他相关的体积特性。在我们的早期工作中，我们成功地解释了K，Rb和Cs掺杂的C_（60）固体的整体性质。该系统被视为离子固体，其中还考虑了范德华相互作用。掺有钠或其他碱原子时，相互作用的性质不会改变。本工作具体涉及钠和混合碱掺杂的M_3C_（60）固体以及一般而言碱掺杂的C_（60）固体的体积性质。由于钠原子在八面体位点处聚集，因此高度掺杂的钠系统极为重要。我们的晶格常数结果与其他实验和计算结果非常吻合。我们的方法还允许我们估计群集之间多余残渣的分布。我们发现四面体位点的Na原子被完全电离，即以Na〜+的形式存在，而当Na_nC_（60）中n> 3时，八面体位点的Na原子以簇的形式存在，从而使C_（ 60）分子是六电子单元。

著录项

来源
《Acta Ciencia Indica》 |2011年第2期|p.101-114|共14页
作者
S. CHANDRA; PALLAVI; S.C. UPADHYAYA; RAKESH KUMAR;
展开▼
作者单位

Department of Physics, Dr. B.R. Ambetikar University, Agra - 282 002 (U.P.), India;

Department of Physics, Dr. B.R. Ambetikar University, Agra - 282 002 (U.P.), India;

Department of Physics, Dr. B.R. Ambetikar University, Agra - 282 002 (U.P.), India;

Department of Physics, N.D. College, Shikohabad, Firozubad (U.P.);

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
Na_nC_(60); MMD_2C_(60); Sodium cluster; Charge; Lattice constant; Cohesive energy;

机译：Na_nC_（60）;MMD_2C_（60）;钠簇;收费;晶格常数;内聚能;

相似文献

外文文献
中文文献
专利

1. COMPARATIVE STUDY OF ALKALI METAL-DOPED C_(60) SOLIDS [J] . S. CHANDRA, PALLAVI, S.C. UPADHYAYA, Acta Ciencia Indica . 2011,第4期

机译：掺杂碱金属的C_（60）固体的比较研究
2. Comparative study of alkali metal-doped C-60 solids [J] . Ranjan K, Dharamvir K, Jindal VK Physica, B. Condensed Matter . 2006,第2期

机译：碱金属掺杂的C-60固体的比较研究
3. Comparative study of alkali metal-doped C-60 solids [J] . Ranjan K, Dharamvir K, Jindal VK Physica, B. Condensed Matter . 2006,第2期

机译：碱金属掺杂的C-60固体的比较研究
4. A COMPARATIVE STUDY ON THE π- π CONJUGATION BETWEEN POLYHYDROXYLATED FULLERENES C_(60)(OH)_(10), C_(60)(OH)_(44) AND FOLIC ACID [C] . Sadia Afreen, Kasturi Muthoosamy, Ken Kokubo World Conference on Carbon . 2016

机译：多羟基化富勒烯π缀合的比较研究C_（60）（OH）_（10），C_（60）（OH）_（44）和叶酸
5. Structural properties of alkali fullerides and peapods: A theoretical study of structure-determining mechanisms in polymerised A(carbon-60) and A(carbon-60)n SWCNT. [D] . Verberck, Bart. 2005

机译：碱富勒酯和豆荚的结构特性：聚合的A（carbon-60）和A（carbon-60）n SWCNT的结构确定机理的理论研究。
6. Comparative study of catalytic activities among transition metal-doped IrO2 nanoparticles [O] . Hangil Lee, Joo Yeon Kim, Si Young Lee, -1

机译：过渡金属掺杂的IrO2纳米粒子催化活性的比较研究
7. First-principles calculations of the structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study [O] . Xie, Rui-Hua, Bryant, Garnett W., Jensen, Lasse, 2003

机译：结构，电子，振动的第一性原理计算和C_ {60}和C_ {48} N_ {12}的磁性：比较研究

COMPARATIVE STUDY OF ALKALI METAL-DOPED C_(60) SOLIDS

摘要

著录项

相似文献

相关主题

期刊订阅