CARBON-NANOTUBE GEOMETRIES AS OPTIMAL CONFIGURATIONS

被引：8

作者：

Mainini, E. ^{[1
]}

Murakawa, H. ^{[2
]}

Piovano, P. ^{[3
]}

Stefanelli, U. ^{[3
,4
]}

机构：

[1] Univ Genoa, Dipartimento Ingn Meccan Energet Gest & Trasporti, Via Opera Pia 15, I-16145 Genoa, Italy

[2] Kyushu Univ, Fac Math, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan

[3] Univ Vienna, Fac Math, Oskar Morgenstern Pl 1, A-1090 Vienna, Austria

[4] CNR, Ist Matemat Appl & Tecnol Informat E Magenes, V Ferrata 1, I-27100 Pavia, Italy

来源：

MULTISCALE MODELING & SIMULATION | 2017年 / 15卷 / 04期

基金：

奥地利科学基金会;

关键词：

carbon nanotubes; configurational energy; stability; ELECTRONIC-PROPERTIES; CRYSTALLINE SOLIDS; YOUNGS MODULUS; STABILITY; ENERGY; CONTINUUM; PROGRAM; C-60;

D O I：

10.1137/16M1087862

中图分类号：

O1 [数学];

学科分类号：

0701 ; 070101 ;

摘要：

The fine geometry of carbon nanotubes is investigated from the viewpoint of molecular mechanics. Actual nanotube configurations are characterized as locally minimizers of a given configurational energy, including both two- and three-body contributions. By focusing on so-called zigzag and armchair topologies, we prove that the configurational energy is strictly minimized within specific, one-parameter families of periodic configurations. Such optimal configurations are checked to be stable with respect to a large class of small nonperiodic perturbations and do not coincide with classical rolled-up nor polyhedral geometries.

引用

页码：1448 / 1471

页数：24

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