THEORETICAL INVESTIGATION OF SYMMETRICAL THREE-TERMINAL JUNCTIONS

被引：0

作者：

Nagy, Katalin ^{[1
]}

Nagy, Csaba L. ^{[1
]}

Diudea, Mircea V. ^{[1
]}

机构：

[1] Univ Babes Bolyai, Fac Chem & Chem Engn, Arany Janos 11, RO-400028 Cluj Napoca, Romania

来源：

STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA | 2016年 / 61卷 / 03期

关键词：

armchair carbon nanotubes; three-terminal junctions; PM6; POAV; ELECTRONIC-STRUCTURE; CARBON; NETWORKS;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In the present study atomistic models of three-terminal Y junctions with D-3h symmetry were built by the covalent assembly of single-walled armchair carbon nanotubes and the energetic properties were evaluated using quantum chemical methods at the PM6 level of theory. The theoretical study follows the influence of the relative position of the heptagonal ring defects on the structure and stability of the junction. The deformation of the attached nanotube branches is discussed in terms of the evaluated geometric parameters. Results indicate that the size of the junction and the diameter of the nanotube will determine the proper position of the defects corresponding to the energetically favourable cluster.

引用

页码：285 / 294

页数：10

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