Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

首页 > 成果 > 详情

认领

导出

Link by DOI

反馈

作者信息关键词期刊信息基础信息归属信息摘要

成果类型：

期刊论文

作者：

Li, Wei*;Long, Run;Hou, Zhufeng;Tang, Jianfeng;Prezhdo, Oleg V.*

通讯作者：

Li, Wei;Prezhdo, Oleg V.

作者机构：

[Tang, Jianfeng; Li, Wei] Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China.

[Li, Wei] Jilin Univ, Inst Theoret Chem, Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China.

[Long, Run] Beijing Normal Univ, Minist Educ, Coll Chem, Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China.

[Hou, Zhufeng] NIMS, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan.

[Prezhdo, Oleg V.] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA.

通讯机构：

[Li, Wei] H

[Li, Wei] J

[Prezhdo, Oleg V.] U

Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China.

Jilin Univ, Inst Theoret Chem, Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China.

语种：

英文

关键词：

Defects;Density functional theory;Electron diffraction;Electron scattering;Electron-phonon interactions;Electronic properties;Excited states;Luminescence;Molecular dynamics;Molecules;Phonon scattering;Time domain analysis;Yarn;Electron phonon scattering;Excited state lifetimes;Linewidth broadening;Nonadiabatic molecular dynamics;Radial breathing mode;Time dependent density functional theory;Vibrational dynamics;Vibrational properties;Carbon nanotubes

期刊：

Journal of Physical Chemistry Letters

ISSN：

1948-7185

年：

2018

卷：

期：

页码：

4006-4013

DOI：

10.1021/acs.jpclett.8b02049

基金类别：

O.V.P. acknowledges funding from the U.S. National Science Foundation, Award CHE-1565704. W.L. is grateful to Prof. Hong-Xing Zhang of Jilin University for multiple discussion and financial support. R.L. acknowledges the National Science Foundation of China, Grant 21573022, the Recruitment Program of Global Youth Experts of China, the Beijing Normal University Startup, and the Fundamental Research Funds for the Central Universities. J.F.T. acknowledges support by the National Nature Science Foundation of China, Grants 51501063, 51301066, and 51371080, and by the Natural Science Foundation of the Hunan Province, Grant 14JJ2080. The simulations were performed at the University of Southern California’s Center for High-Performance Computing (hpcc-usc-edu-s.libyc.nudt.edu.cn:443).

机构署名：

本校为第一且通讯机构

院系归属：

理学院

摘要：

In a broad range of applications, carbon nanotubes (CNTs) are in direct contact with a condensed-phase environment that perturbs CNT properties. Experiments show that water molecules encapsulated inside of semiconducting CNTs reduce the electronic energy gap, enhance elastic and inelastic electron-phonon scattering, and shorten the excited-state lifetime. We rationalize the observed effects at the atomistic level using real-time time-dependent density functional theory combined with nonadiabatic molecular dynamics. Encapsulated water makes the ...

反馈

产权有误：本人成果被他人认领

数据有误：数据基本信息有误

归属有误：成果的院系归属、机构署名归属有误

其他原因：

验证码：

看不清楚，换一个

确定

取消

成果认领

标题：

用户	作者	通讯作者	--
	请选择	请选择	--

确定

取消

Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

反馈

成果认领

提示

该栏目需要登录且有访问权限才可以访问