亲爱的研友该休息了!由于当前在线用户较少,发布求助请尽量完整地填写文献信息,科研通机器人24小时在线,伴您度过漫漫科研夜!身体可是革命的本钱,早点休息,好梦!

Reactivity of Li+@C60@C240 and Photoinduced Charge Shift in Li+ Doped Giant Nested Fullerenes

锂(药物) 反应性(心理学) 富勒烯 环加成 超原子 密度泛函理论 极化率 材料科学 化学 催化作用 计算化学 有机化学 病理 替代医学 内分泌学 医学 分子
作者
Miquel Solà,Jesús Antonio Luque‐Urrutia,Anton J. Stasyuk,Olga A. Stasyuk,Albert Poater,Alexander A. Voityuk
出处
期刊:Meeting abstracts 卷期号:MA2021-01 (13): 635-635
标识
DOI:10.1149/ma2021-0113635mtgabs
摘要

Over the last years, carbon nano-onions (CNOs) have been in focus in material science research. Apart from its prospective use in solar cells, the number of potential applications of CNOs have grown in the last decades. Among them, we can mention their application in gas storage processes, solid lubrication, or heterogeneous catalysis, and also as electrode materials in capacitors, anode materials in lithium-ion batteries, catalyst support in fuel cells, or electro-optical devices. From the analysis of the polarizability of CNOs, it was concluded that CNOs behave as near perfect nanoscopic Faraday cages. [1] If CNOs behave as ideal Faraday cages, the reactivity of the C 240 cage should be the same in Li + @C 240 and Li + @C 60 @C 240 . In the first part of this work, we have analyzed the Diels-Alder reaction of cyclopentadiene to the free C 240 cage and the C 60 @C 240 CNO together with their Li + -doped counterparts using density functional theory (DFT). We find that in all cases the preferred cycloaddition is on bond [6,6] of type B of the C 240 cage. From the comparison between the reactivity of Li + @C 240 and Li + @C 60 @C 240 , we conclude that C 60 @C 240 does not act as a perfect Faraday cage. [2] In the second part of this work, we perform a systematic study of excited state properties of six double-layered Li + doped fullerenes of I h symmetry: [Li@C 60 @C 240 ] + , [Li@C 60 @C 540 ] + , [Li@C 60 @C 960 ] + , [Li@C 240 @C 540 ] + , [Li@C 240 @C 960 ] + and [Li@C 540 @C 960 ] + . On the basis of TDDFT calculations, we show that the long-wave absorption by the Li + doped species leads to charge transfer (CT) between the inner and the outer shells unlike their neutral double-layered precursors. The CT energy depends strongly on the size of the concentric fullerenes and it can easily be tuned by varying both the encapsulated metal ion and the size of the shells. Two types of low-lying excited states are identified (1) capacitor-like structures, as Li + @C 60 - @C 240 + , with alternating positive and negative charges, and (2) states, where the positive charge is delocalized over the outer shell, as in Li@C 240 @C 540 + . [3] References [1] R. R. Zope, J. Phys. B: At. Mol. Opt. Phys. 41 (2008) 41, 085101; [b] R. R. Zope, S. Bhusal, L. Basurto, T. Baruah and K. Jackson, J. Chem. Phys. 143 (2015) 084306. [2] A. J. Luque-Urrutia, A. Poater and M. Solà. Chem. Eur. J., 26 (2020) 804-808. [3] A. J. Stasyuk, O. A. Stasyuk, M. Solà and A. A. Voityuk. J. Phys. Chem. C 123 (2019) 16525-16532. Figure 1

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
袁钰琳完成签到 ,获得积分10
3秒前
7秒前
10秒前
晚晚完成签到,获得积分10
10秒前
晚晚发布了新的文献求助10
13秒前
17秒前
僦是卜够完成签到 ,获得积分10
30秒前
徐悦月关注了科研通微信公众号
32秒前
49秒前
55秒前
徐悦月发布了新的文献求助10
56秒前
王志鹏发布了新的文献求助10
1分钟前
1分钟前
青木香发布了新的文献求助10
1分钟前
怡然的绮烟完成签到 ,获得积分10
1分钟前
青木香完成签到,获得积分10
1分钟前
Hello应助怡然的绮烟采纳,获得10
1分钟前
1分钟前
nolan完成签到 ,获得积分10
1分钟前
小蘑菇应助科研通管家采纳,获得10
2分钟前
kk完成签到 ,获得积分10
2分钟前
2分钟前
Elvira完成签到,获得积分10
2分钟前
先玩了玉发布了新的文献求助10
2分钟前
笨笨完成签到,获得积分10
2分钟前
vchen0621完成签到,获得积分0
2分钟前
certe完成签到,获得积分10
2分钟前
2分钟前
vchen0621发布了新的文献求助10
2分钟前
先玩了玉完成签到,获得积分10
2分钟前
俞无声完成签到 ,获得积分10
2分钟前
花凉发布了新的文献求助20
3分钟前
科研通AI2S应助科研通管家采纳,获得10
4分钟前
科研通AI2S应助科研通管家采纳,获得10
4分钟前
研友_VZG7GZ应助科研通管家采纳,获得10
4分钟前
4分钟前
尊敬夜南完成签到,获得积分10
4分钟前
Cathy完成签到 ,获得积分10
4分钟前
今天看文献了吗完成签到,获得积分10
4分钟前
张晓祁完成签到,获得积分10
5分钟前
高分求助中
The Mother of All Tableaux: Order, Equivalence, and Geometry in the Large-scale Structure of Optimality Theory 3000
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3990031
求助须知:如何正确求助?哪些是违规求助? 3532108
关于积分的说明 11256334
捐赠科研通 3270943
什么是DOI,文献DOI怎么找? 1805146
邀请新用户注册赠送积分活动 882270
科研通“疑难数据库(出版商)”最低求助积分说明 809228