Ab initio prediction of metallic nature of sp3-hybridized germanium structures

被引：1

作者：

Merinov, Valeriy B. ^{[1
,2
,3
]}

Khrushkova, Anna A. ^{[1
]}

机构：

[1] Natl Res Nucl Univ MEPhI, Kashirskoe Shosse 31, Moscow 115409, Russia

[2] Russian Acad Sci IG RAS, Kurnakov Inst Gen & Inorgan Chem, Leninskii prospekt 31, Moscow 119071, Russia

[3] Res Inst Dev Sci & Educ Potential Youth, Lab Computat Design Nanostruct Nanodevices & Nanot, Aviatorov Str 14-55, Moscow 119620, Russia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2024年 / 1231卷

基金：

俄罗斯科学基金会;

关键词：

Metallic germanium; Germanium prismanes; Electronic characteristics; Electromechanical property; Conductivity; NANOTUBES; CLUSTER; ELECTRONEGATIVITY; SILICON;

D O I：

10.1016/j.comptc.2023.114441

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：

Guided by Density Functional Theory within the bounds of GGA/PBE theory, we study the electronic, energy, mechanical and ballistic conductivity of germanium [n,m]-prismanes. The prismatic structure is a cylinder, with a m-vertices polygon (germanium ring) at the foot and an n-number of such polygons along the growth direction of the nanotube. As depicted, the finite prismanes reduce their band gap with an increase in the number of rings and periodic systems have metallic conductivity. It is established that metallic properties are resistant to the stress applied along the main axis of the prismanes.

引用

页数：8

共 35 条

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