The adsorption mechanism and electronic properties of FeO-HNCO clusters

被引：1
作者：
Li, Zhi [1 ]
Zhao, Zhen [2 ]
Shi, Tong-Tong [1 ]
机构：
[1] Univ Sci & Technol Liaoning, Sch Mat & Met, Anshan 114051, Peoples R China
[2] Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China
来源：
MODERN PHYSICS LETTERS B | 2019年 / 33卷 / 09期
关键词：
FeO-HNCO; density functional theory; electronic properties; spin; FUNCTIONAL THEORY; GROWTH STRATEGIES; ISOCYANIC ACID; DENSITY; SPECTROSCOPY; GEOMETRIES; STABILITY;
D O I：
10.1142/S0217984919501124
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The configurations, electronic and spin of the FeO-HNCO clusters are investigated at PW91 method. The calculated results show that the Fe-O-C-N four-member ring preferred to form the FeO-HNCO cluster and it has higher kinetic stability. The isomer which possesses an Fe-O-C triangle ring has higher kinetic activity. The hybridization of sp orbital of C and N atoms of the FeO-HNCO clusters is stronger. For the lowest-energy FeO-HNCO cluster, the Fe and O atoms have the opposite spin direction.
引用
收藏
页数：8
相关论文
共 32 条
[11]   Electronic, optical and bonding properties of MgCO3 [J].
Hossain, Faruque M. ;
Dlugogorski, B. Z. ;
Kennedy, E. M. ;
Belova, I. V. ;
Murch, Graeme E. .
SOLID STATE COMMUNICATIONS, 2010, 150 (17-18) :848-851
[12]   Density functional theoretical study on the reaction mechanism of SiHF radical with HNCO [J].
Hou, Li-Jie ;
Wu, Bo-Wan ;
Han, Yan-Xia ;
Kong, Chao ;
Chen, Dong-Ping ;
Gao, Li-Guo .
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2014, 13 (07)
[13]   Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO [J].
Hou, Li-Jie ;
Wu, Bo-Wan ;
Kong, Chao ;
Han, Yan-Xia ;
Chen, Dong-Ping ;
Gao, Li-Guo .
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2013, 34 (12) :3738-3742
[14]   Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n=1-8, μ=0, ±1): insights and perspectives [J].
Ju, Meng ;
Lv, Jian ;
Kuang, Xiao-Yu ;
Ding, Li-Ping ;
Lu, Cheng ;
Wang, Jing-Jing ;
Jin, Yuan-Yuan ;
Maroulis, George .
RSC ADVANCES, 2015, 5 (09) :6560-6570
[15]   Differential adsorption of CHON isomers at interstellar grain surfaces [J].
Lattelais, M. ;
Pauzat, F. ;
Ellinger, Y. ;
Ceccarelli, C. .
ASTRONOMY & ASTROPHYSICS, 2015, 578
[16]   Theoretical study on the reaction mechanism of CH2F radical with HNCO [J].
Li, Lai-cai ;
Shang, Jing ;
Liu, Jun-ling .
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2006, 19 (05) :451-456
[17]   Catalytic performance of metal oxides for the synthesis of propylene carbonate from urea and 1,2-propanediol [J].
Li, Qibiao ;
Zhao, Ning ;
Wei, Wei ;
Sun, Yuhan .
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2007, 270 (1-2) :44-49
[18]   Structure determination of (Fe3O4)n+ (n=1-3) clusters via DFT [J].
Li, Yanhua ;
Cai, Congzhong ;
Zhao, Chengjun ;
Gu, Yonghong .
MODERN PHYSICS LETTERS B, 2016, 30 (19)
[19]   The reaction mechanism of a M (M=Mn, Fe, Co and Ni) atom inserted into a Fe8O12 cage [J].
Li, Zhi ;
Zhao, Zhen .
RESEARCH ON CHEMICAL INTERMEDIATES, 2019, 45 (02) :833-843
[20]   Structures, stability, magnetic moments and growth strategies of the FenN (n=1-7) clusters: All-electron density functional theory calculations [J].
Li, Zhi ;
Zhao, Zhen .
MATERIALS CHEMISTRY AND PHYSICS, 2017, 187 :54-59
1234