Geometries and electronic structures of phosphorous-doped silicon fullerenes: A DFT study

被引：5

作者：

Pichierri, Fabio ^{[1
]}

Kumar, Vijay ^{[2
]}

机构：

[1] Tohoku Univ, Grad Sch Engn, Dept Appl Chem, G COE Lab, Sendai, Miyagi 9808579, Japan

[2] Dr Vijay Kumar Fdn, Gurgaon 122001, Haryana, India

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 900卷 / 1-3期

关键词：

Silicon and phosphorous fullerenes; Molecular clusters; DFT; Quantum chemistry; STABILITY; CLUSTERS; TI; HF;

D O I：

10.1016/j.theochem.2008.12.029

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using density functional theory (DFT) calculations, we investigate the specie obtained from the stepwise on-cage P-doping of the silicon fullerene Si20H20. It is found that P-doping decreases the HOMO-LUMO energy gap of the fullerene and could be used to tailor its optical properties. Pairing of P atoms within the fullerene's cage is not favored owing to the repulsion between the phosphorous lone-pairs and the preference for Si-P bond formation. Replacing all the SiH moieties with P affords the dodecahedral P-20 fullerene. The fully oxidized P20O20 species is characterized by exceptionally high ionization potential (10.73 eV) and large electron affinity (6.71 eV). (c) 2009 Elsevier B.V. All rights reserved.

引用

页码：71 / 76

页数：6

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