A DFT study on structural stability and electronic property of VIIIB transition metal-doped carbon nanocaps

被引：8

作者：

Tabtimsai, Chanukorn ^{[1
,2
]}

Tontapha, Sarawut ^{[3
,4
]}

Rakrai, Wandee ^{[1
,2
]}

Wanno, Banchob ^{[3
,4
]}

机构：

[1] Rajabhat Maha Sarakham Univ, Computat Chem Ctr Nanotechnol, Fac Sci & Technol, Maha Sarakham 44000, Thailand

[2] Rajabhat Maha Sarakham Univ, Fac Sci & Technol, Dept Chem, Maha Sarakham 44000, Thailand

[3] Mahasarakham Univ, Ctr Excellence Innovat Chem, Maha Sarakham 44150, Thailand

[4] Mahasarakham Univ, Fac Sci, Dept Chem, Supramol Chem Res Unit, Maha Sarakham 44150, Thailand

来源：

SOLID STATE SCIENCES | 2014年 / 37卷

关键词：

Carbon nanocap; Density functional theory; Transition metal; TM-doped CNC; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; NANOTUBES; ADSORPTION; FULLERENES; SWCNTS;

D O I：

10.1016/j.solidstatesciences.2014.07.014

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Carbon nanocap (CNC) was selected for the systems doped with VIIIB transition metal (TM) atoms. The geometrical structures and electronic properties of TM-doped CNCs were calculated using the density functional theory method. It was found that TM atoms can interact with CNC to form TM-CNC complexes, which corresponded with the large partial charge transfer. All of molecular orbitals of TM-CNC complexes were localized in vicinity doping site. The density of states of these TM-doped CNCs were exhibited mostly metallic or narrow-gap semiconductor. (C) 2014 Elsevier Masson SAS. All rights reserved.

引用

页码：6 / 12

页数：7

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