Citation: Song GAO, Le Min LI, Guang Xian XU. LOCALIZED INDO STUDY OF THE ELECTRONIC STRUCTURE OF Sc (Sc₆Cl₁₂Co)[J]. Chinese Chemical Letters, ;1991, 2(2): 171-174. shu

LOCALIZED INDO STUDY OF THE ELECTRONIC STRUCTURE OF Sc (Sc₆Cl₁₂Co)

Research Center of Rare Earth Chemistry, Peking University, Beijing 100871, P. R. China

Received Date: 15 October 1990

Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc (Sc₆Cl₁₂Co). Based on the analysis of the composition of the molecular orbitals and bond orders, it was pointed out that the interstitial transition metal atom Co in the octahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc-Cl is mainly ionic in character. There are nine valence molecular orbitals in the cluster.
1. [1]
  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
2. [2]
  Yan ZHAO , Jiaxu WANG , Zhonghu LI , Changli LIU , Xingsheng ZHAO , Hengwei ZHOU , Xiaokang JIANG . Gd³⁺-doped Sc₂W3O₁₂: Eu³⁺ red phosphor: Preparation and luminescence performance. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 461-468. doi: 10.11862/CJIC.20240316
3. [3]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
4. [4]
  Zhengzheng LIU , Pengyun ZHANG , Chengri WANG , Shengli HUANG , Guoyu YANG . Synthesis, structure, and electrochemical properties of a sandwich-type {Co₆}-cluster-added germanotungstate. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1173-1179. doi: 10.11862/CJIC.20240039
5. [5]
  Jiangyuan Qiu , Tao Yu , Junxin Chen , Wenxuan Li , Xiaoxuan Zhang , jinsheng Li , Rui Guo , Zaiyin Huang , Xuanwen Liu . Modulate surface potential well depth of Bi₁₂O₁₇Cl₂ by FeOOH in Bi₁₂O₁₇Cl₂@FeOOH heterojunction to boost piezoelectric charge transfer and piezo-self-Fenton catalysis. Acta Physico-Chimica Sinica, 2026, 42(1): 100157-0. doi: 10.1016/j.actphy.2025.100157
6. [6]
  Shiqi Peng , Yongfang Rao , Tan Li , Yufei Zhang , Jun-ji Cao , Shuncheng Lee , Yu Huang . Regulating the electronic structure of Ir single atoms by ZrO₂ nanoparticles for enhanced catalytic oxidation of formaldehyde at room temperature. Chinese Chemical Letters, 2024, 35(7): 109219-. doi: 10.1016/j.cclet.2023.109219
7. [7]
  Jinxin Li , Yifan Ren , Jianan Gao , Nadeeshani Nanayakkara , Xin Wang , Meng Liu , Yanbiao Liu . Asymmetric triple-atomic sites with modulated electronic structure toward boosted peroxymonosulfate activation. Chinese Chemical Letters, 2026, 37(2): 111355-. doi: 10.1016/j.cclet.2025.111355
8. [8]
  Ruizhi Yang , Xia Li , Weiping Guo , Zixuan Chen , Hongwei Ming , Zhong-Zhen Luo , Zhigang Zou . New thermoelectric semiconductors Pb5Sb12+xBi6-xSe32 with ultralow thermal conductivity. Chinese Journal of Structural Chemistry, 2024, 43(3): 100268-100268. doi: 10.1016/j.cjsc.2024.100268
9. [9]
  Yanjie Li , Chaoqun Qu , Siqi Meng , Jiaqi Hu , Ze Gao , Hongji Xu , Rui Gao , Ming Feng . Revealing electronic state evolution of Co(Ⅱ)/Co(Ⅲ) in CoO (111) plane during OER process through magnetic measurement. Chinese Chemical Letters, 2025, 36(3): 109872-. doi: 10.1016/j.cclet.2024.109872
10. [10]
  Yinhu YU , Yupeng TANG , Guilin WANG , Haiying YANG , Nan LI . Computational study of TM₈B₆ (TM=Ni, Pd) as reversible hydrogen storage materials. Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1321-1336. doi: 10.11862/CJIC.20250333
11. [11]
  Pan Gao , Qingzheng Kong , Ying Sun , Qian Ma , Qi Wang , Zeyu Guo , Ledi Li , Bingbing Li , Jingwei Xu , Xiaomei Jiang , Zhaolai Chen . One-dimensional (C12H12N)3Cu3I6 for high-performance direct X-ray detection. Chinese Journal of Structural Chemistry, 2026, 45(1): 100767-100767. doi: 10.1016/j.cjsc.2025.100767
12. [12]
  Xinzhe ZHANG , Jiarong XU , Mochou GAO , Yage LIU , Yanbao ZHAO , Jingzeng CUI , Xueyan ZOU . Silver chloride/chitosan-based chloramine nanohybrid with excellent antibacterial activity: Design and structure characterization as well as Ag⁺-Cl^- synergistic antibacterial effect. Chinese Journal of Inorganic Chemistry, 2026, 42(2): 428-438. doi: 10.11862/CJIC.20250123
13. [13]
  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
14. [14]
  Hongyang Li , Yue Liu , Xiuwen Wang , Haijing Yan , Guimin Wang , Dongxu Wang , Yilong Wang , Shuo Yang , Yanqing Jiao . Morphology engineering and electronic structure remodeling of manganese-incorporated VN for boosting urea-assisted energy-saving hydrogen production. Chinese Chemical Letters, 2025, 36(6): 110042-. doi: 10.1016/j.cclet.2024.110042
15. [15]
  Hanqing Zhang , Xiaoxia Wang , Chen Chen , Xianfeng Yang , Chungli Dong , Yucheng Huang , Xiaoliang Zhao , Dongjiang Yang . Selective CO2-to-formic acid electrochemical conversion by modulating electronic environment of copper phthalocyanine with defective graphene. Chinese Journal of Structural Chemistry, 2023, 42(10): 100089-100089. doi: 10.1016/j.cjsc.2023.100089
16. [16]
  Xu Zhang , Bin Cai , Tianyu Han , Ziyun Li , Ying Xie , Lei Wang . Vanadium nitride-assisted electronic engineering of platinum for enhanced electrocatalytic hydrogen oxidation and CO tolerance. Chinese Chemical Letters, 2026, 37(5): 111860-. doi: 10.1016/j.cclet.2025.111860
17. [17]
  Mengru , Qu , Chuanzhi Sun , Shujuan Jiang , Shaoqing Song . Localized Co3O4/In2S3 S-scheme heterojunction by polarization engineering for achieving an exceptional H2 efficiency. Chinese Journal of Structural Chemistry, 2026, 45(5): 100870-100870. doi: 10.1016/j.cjsc.2026.100870
18. [18]
  Weifei Zhang , Danfeng Xu , Jinru Tian , Ying Kan , Xuanlin Feng , Jia Liu , Hongmei Li , Nan Li . An inverse opal structure-based human alveolar lung-on-a-chip for the study of Osimertinib treatment in non-small cell lung cancer. Chinese Chemical Letters, 2026, 37(4): 111453-. doi: 10.1016/j.cclet.2025.111453
19. [19]
  Wenya DING , Fangfei XU , Jiayu GU , Xinran CHEN , Kai CHEN . Synthesis and crystal structure of three cucurbit[6]uril-cadmium supramolecular assemblies. Chinese Journal of Inorganic Chemistry, 2026, 42(4): 808-816. doi: 10.11862/CJIC.20260012
20. [20]
  Zekun Zhang , Shiji Li , Qian Zhang , Shanshan Li , Liu Yang , Wei Yan , Hao Xu . Further study of CO₂ electrochemical reduction to gas products on Cu: Influence of the electrolyte. Chinese Chemical Letters, 2025, 36(9): 110742-. doi: 10.1016/j.cclet.2024.110742