碳结构相变中的π电子调控第一性原理研究
结题报告
批准号:
52003265
项目类别:
青年科学基金项目
资助金额:
24.0 万元
负责人:
倪堃
依托单位:
学科分类:
材料设计与表征新方法
结题年份:
2023
批准年份:
2020
项目状态:
已结题
项目参与者:
倪堃
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中文摘要
sp2到sp3杂化转变的相变,是碳材料领域近几十年重要研究方向之一。除了利用温度和压力辅助相变,电荷注入、光激发、化学环境等相变调控手段也得到了越来越多的关注和研究。在相变理论研究中,研究人员针对相变反应过程涉及的结构与能量开展了大量工作,发现了多种可能的相变中间态以及金刚石成核生长的动力学机制,但缺乏对于非温度和压力调控手段下的相变过程以及对相变过程中电子结构信息的详细讨论,因而无法得到对于多种实验环境都能引发相变的共性原因的深入认识。基于sp2到sp3相变的主要障碍在于克服π电子云之间排斥作用这样一个基本认识,本项目提出,利用第一性原理方法对碳结构中π电子云状态进行调控,系统研究电子结构状态、相变反应难度、调控手段三者之间的内在联系,从电子结构角度深入理解碳结构从sp2杂化到sp3杂化相变机理,为实验上的多种相变调控手段提供理论依据,从而进一步加深相变机制理论研究中对π电子因素的理解。
英文摘要
The structural transition of carbon materials, especially involving hybridization transformation from sp2 to sp3, has been one of the most important areas in carbon research. Besides the most commonly used strategies such as temperature and pressure for phase transition, other strategies like charge injection, light excitation and chemical functionalization have been increasingly reported in recent years. Theoretical research has focused on the structural and energy information during the phase transition and lots of possible intermediate states of the reaction related to the nucleus growth mechanism of diamond are reported. However, the knowledge about the transition process under conditions other than temperature and pressure, and the detailed electronic structure evolution during transition process are absent. Thus the understanding of why the reaction could happen under a variety of experimental conditions is insufficient. Based on the common knowledge that the main obstacle from sp2 to sp3 phase transition is to overcome the repulsion between π electrons, we propose to investigate the modulation methods of π electrons in carbon structures by first-principle simulations. Systematically studying the relationship between the electronic structure, the difficulty of phase transition and the methods of modulation will lead us to a deep understanding on the mechanism of sp2 to sp3 hybridization phase transition, thus providing theoretical basis for multiple modulation pathways of phase transition in experiments. A comprehensive knowledge on π electron factors on phase transition would be added into the theory.
期刊论文列表
专著列表
科研奖励列表
会议论文列表
专利列表
DOI:10.1038/s41586-022-05532-0
发表时间:2023-01
期刊:Nature
影响因子:64.8
作者:Fei Pan;Kun Ni;T. Xu;Huaican Chen;Yusong Wang;Ke Gong;Cai Liu;X. Li;Miao‐Ling Lin;
通讯作者:Fei Pan;Kun Ni;T. Xu;Huaican Chen;Yusong Wang;Ke Gong;Cai Liu;X. Li;Miao‐Ling Lin;
DOI:10.1002/adfm.202203894
发表时间:2022-08
期刊:Advanced Functional Materials
影响因子:19
作者:Kun Ni;Fei Pan;Yanwu Zhu
通讯作者:Kun Ni;Fei Pan;Yanwu Zhu
DOI:10.1002/adfm.202302651
发表时间:2023-07
期刊:Advanced Functional Materials
影响因子:19
作者:Yan Wang;Wenchang Zhang;Weidong Wen;Xinyao Yu;Yuanxin Du;Kun Ni;Yanwu Zhu;Manzhou Zhu
通讯作者:Yan Wang;Wenchang Zhang;Weidong Wen;Xinyao Yu;Yuanxin Du;Kun Ni;Yanwu Zhu;Manzhou Zhu
Emerging flat bands in large-angle twisted bi-layer graphene under pressure
压力下大角度扭曲双层石墨烯中出现的平带
DOI:10.1039/d1nr00220a
发表时间:2021
期刊:Nanoscale
影响因子:6.7
作者:Ge Liangbing;Ni Kun;Wu Xiaojun;Fu Zhengping;Lu Yalin;Zhu Yanwu
通讯作者:Zhu Yanwu
Stronger Interlayer Interactions Contribute to Faster Hot Carrier Cooling of Bilayer Graphene under Pressure
更强的层间相互作用有助于双层石墨烯在压力下更快的热载流子冷却
DOI:10.1103/physrevlett.126.027402
发表时间:2021
期刊:Phys Rev Lett
影响因子:--
作者:Ni K;Du J;Yang J;Xu S;Cong X;Shu N;Zhang K;Wang A;Wang F;Ge L;Zhao J;Qu Y;Novoselov K. S;Tan P;Su F;Zhu Y.
通讯作者:Zhu Y.
基于富勒烯的新型序构碳材料理性设计
  • 批准号:
    52273234
  • 项目类别:
    面上项目
  • 资助金额:
    56万元
  • 批准年份:
    2022
  • 负责人:
    倪堃
  • 依托单位:
国内基金
海外基金