Home

Citation: Chen Xue-An, Zhao Ling, Li Yan, Chen Ben-Ming, Fu Heng. Effect of the C₂ Near-neighbor Environment on the Electronic Structures of Metal Carbides[J]. Acta Physico-Chimica Sinica, ;1996, 12(03): 245-251. doi: 10.3866/PKU.WHXB19960311 shu

Effect of the C₂ Near-neighbor Environment on the Electronic Structures of Metal Carbides

1.
Institute of Chemistry,Academia Sinica,Beijing 100080

Received Date: 26 July 1995
Available Online: 15 March 1996

DV-Xa molecular orbital calculations have been performed on a series of metal carbide clusters to examine the effect of the C2 coordination environment on the electronic structures. It was found that the La 5d and C 2p bands are well-separated and the bonding is nearly ionic character in La6C215+ cluster. The covalency becomes more important if the La atoms in La6C15+2 are replaced by Ni to form the La4Ni4C216+cluster where the Ni 3d and C 2p bands are almost completely overlapped, indicating a strong Ni-C covalent interaction. Moreover, in Sc5Ni4C218+ cluster, besides the Ni-C and C-C covalent interactions there exist also the strong metal-metal bonds due to the two-dimensional Ni-Ni network.
- C₂ near-neighbor environment,
- Metal carbide clusters,
- Electronic structure,
- DV-X_a
1. [1]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
2. [2]
  Huiwei Ding , Bo Peng , Zhihao Wang , Qiaofeng Han . Advances in Metal or Nonmetal Modification of Bismuth-Based Photocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2305048-0. doi: 10.3866/PKU.WHXB202305048
3. [3]
  Fuhong WAN , Zhaosheng LI , Jian CUI , Xin SU , Yi′neng HUANG . First-principles study of the cation size effect on birefringence in K₃RE(VO₄)₂ (RE=Sc, Y, La, Lu). Chinese Journal of Inorganic Chemistry, 2026, 42(8): 1658-1668. doi: 10.11862/CJIC.20260009
4. [4]
  Xincan Zhou , Xueyao Wang , Xiaokang Chen , Di Lan , Yuting Gao , Xiaoxia Wang , Daohao Li , Shuchao Zhang , Lijie Zhang , Guanglei Wu . Charge redistribution on Pd mediated by electronically asymmetric carbon for boosting ethanol oxidation. Acta Physico-Chimica Sinica, 2026, 42(7): 100287-0. doi: 10.1016/j.actphy.2026.100287
5. [5]
  Mingbao Liu , Tian Zhang , Heng Liu , Baoyue Cao , Chengfang Qiao . ds区元素电子结构赋予的特殊物理化学性质及生理作用. University Chemistry, 2026, 41(8): 176-193. doi: 10.12461/PKU.DXHX202507120
6. [6]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
7. [7]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
8. [8]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
9. [9]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
10. [10]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
11. [11]
  Ruiyun Liu , Ping Wang , Xuefei Wang , Feng Chen , Huogen Yu . Work-function-engineered Mo 4d electronic structure modulation in Mo₂C MXene cocatalyst for efficient photocatalytic H₂ evolution. Acta Physico-Chimica Sinica, 2025, 41(11): 100137-0. doi: 10.1016/j.actphy.2025.100137
12. [12]
  Xinyu Miao , Hao Yang , Jie He , Jing Wang , Zhiliang Jin . Adjusting the electronic structure of Keggin-type polyoxometalates to construct S-scheme heterojunction for photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(6): 100051-0. doi: 10.1016/j.actphy.2025.100051
13. [13]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
14. [14]
  Yunhan Gao , Xing Sun , Mengxia Ji , Xingchang Qiu , Tiange Wei , Qing Xu , Sheng Yin , Jiexiang Xia , Huaming Li . Hierarchical ZIF-derived carbon/Bi₁₂O₁₇Cl₂ heterostructures synergistically enhance electron dynamics and optical properties to boost CO₂ photoreduction in pure water. Acta Physico-Chimica Sinica, 2026, 42(10): 100264-0. doi: 10.1016/j.actphy.2026.100264
15. [15]
  Qiang Huang , Yue Wang , Xuejie Wang , Lyubov G. Bulusheva , Tao Liu . La-Ce双掺杂调控电子结构及离子传输增强Na₄Fe₃(PO₄)₂P₂O₇正极的超快储钠性能. Acta Physico-Chimica Sinica, 2026, 42(11): 100339-. doi: 10.1016/j.actphy.2026.100339
16. [16]
  Chengyan Ge , Jiawei Hu , Xingyu Liu , Yuxi Song , Chao Liu , Zhigang Zou . Self-integrated black NiO clusters with ZnIn₂S₄ microspheres for photothermal-assisted hydrogen evolution by S-scheme electron transfer mechanism. Acta Physico-Chimica Sinica, 2026, 42(1): 100154-0. doi: 10.1016/j.actphy.2025.100154
17. [17]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
18. [18]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
19. [19]
  Jiajun Wang , Guolin Yi , Shengling Guo , Jianing Wang , Shujuan Li , Ke Xu , Weiyi Wang , Shulai Lei . Computational design of bimetallic TM₂@g-C₉N₄ electrocatalysts for enhanced CO reduction toward C₂ products. Chinese Chemical Letters, 2024, 35(7): 109050-. doi: 10.1016/j.cclet.2023.109050
20. [20]
  Yuping Wei , Yiting Wang , Jialiang Jiang , Jinxuan Deng , Hong Zhang , Xiaofei Ma , Junjie Li . Interdisciplinary Teaching Practice——Flexible Wearable Electronic Skin for Low-Temperature Environments. University Chemistry, 2024, 39(10): 261-270. doi: 10.12461/PKU.DXHX202404007

Get Citation

PDF

XML

Metrics

PDF Downloads(2198)
Abstract views(3973)
HTML views(64)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Effect of the C2 Near-neighbor Environment on the Electronic Structures of Metal Carbides

Metrics

通讯作者: 陈斌, bchen63@163.com

Effect of the C₂ Near-neighbor Environment on the Electronic Structures of Metal Carbides