density functional theory;
cluster;
magnetic moment;
stability;
HOMO-LUMO energy gap;
STABILITIES;
ANIONS;
ALUMINUM;
D O I:
10.1134/S0036024416070360
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
In this paper, the magnetic and electronic properties of single aluminum and silicon atom added to small carbon clusters (C (n) X; X = Al, Si; n = 2-10) are studied in the framework of generalized-gradient approximation using density functional theory. The calculations were performed for linear, two dimensional and three dimensional clusters based on full-potential local-orbital (FPLO) method. The total energies, HOMO-LUMO energy gap and total magnetic moments of the most stable structures are presented in this work. The calculations show that C (n) Si clusters have more stability compared to C (n) Al clusters. In addition, our magnetic calculations were shown that the C (n) Al isomers are magnetic objects whereas C (n) Si clusters are nonmagnetic objects.
机构:
Henan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R ChinaHenan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China
Tian Fu-Yang
Wang Yuan-Xu
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h-index: 0
机构:
Henan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R ChinaHenan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China
Wang Yuan-Xu
Jing Qun
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机构:
Henan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R ChinaHenan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China
Jing Qun
Tian Kai
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机构:
Henan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R ChinaHenan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China
Tian Kai
Luo You-Hua
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h-index: 0
机构:
Henan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China
E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R ChinaHenan Med Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China
机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Zhengzhou Univ, Sch Chem Engn & Energy, Zhengzhou 450001, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Li, Cheng-Gang
Shen, Zi-Gang
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机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Shen, Zi-Gang
Zhang, Jie
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机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Zhang, Jie
Gao, Jin-Hai
论文数: 0引用数: 0
h-index: 0
机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Gao, Jin-Hai
Li, Jing-Jie
论文数: 0引用数: 0
h-index: 0
机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Li, Jing-Jie
Sun, Tong
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h-index: 0
机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Sun, Tong
Zhang, Ru-Jie
论文数: 0引用数: 0
h-index: 0
机构:
Zhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Zhang, Ru-Jie
Ren, Bao-Zeng
论文数: 0引用数: 0
h-index: 0
机构:
Zhengzhou Univ, Sch Chem Engn & Energy, Zhengzhou 450001, Henan, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
Ren, Bao-Zeng
Hu, Yan-Fei
论文数: 0引用数: 0
h-index: 0
机构:
Sichuan Univ Sci & Engn, Sch Phys & Elect Engn, Zigong 643000, Peoples R China
China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys Res, Mianyang 621999, Peoples R ChinaZhengzhou Normal Univ, Quantum Mat Res Ctr, Coll Phys & Elect Engn, Zhengzhou 450044, Henan, Peoples R China
机构:
Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
Du, Xiaoli
Liu, Chuan
论文数: 0引用数: 0
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机构:
Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
Liu, Chuan
Zhang, Shengli
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
Zhang, Shengli
Wang, Peng
论文数: 0引用数: 0
h-index: 0
机构:
SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
Wang, Peng
Huang, Shiping
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
Huang, Shiping
Tian, Huiping
论文数: 0引用数: 0
h-index: 0
机构:
SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China