Density functional theory study of the atomic and electronic structures of trans-vacant 1M Al-rich illite
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作者:
Gao, Wei
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China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
China Univ Min & Technol Beijing, Sch Mech & Civil Engn, Beijing, Peoples R ChinaChina Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
Gao, Wei
[1
,2
]
Zhao, Jian
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机构:
China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
China Univ Min & Technol Beijing, Sch Mech & Civil Engn, Beijing, Peoples R ChinaChina Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
Zhao, Jian
[1
,2
]
He, Man-Chao
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机构:
China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
China Univ Min & Technol Beijing, Sch Mech & Civil Engn, Beijing, Peoples R ChinaChina Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
He, Man-Chao
[1
,2
]
机构:
[1] China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing, Peoples R China
[2] China Univ Min & Technol Beijing, Sch Mech & Civil Engn, Beijing, Peoples R China
Illite is a common clay mineral that is found in a wide range of geological settings. The good thermal stability and non-swelling properties of illite make it valuable in ceramic materials, paints and coatings, drilling fluids, agriculture and geological studies. To gain a deeper understanding of the physical and chemical properties of illite, in the present paper the atomic and electronic structures of a typical trans-vacant 1M Al-rich illite were constructed and calculated using density functional theory. The calculated indirect band gap of Al-rich illite was 4.99 eV. The electronic analysis revealed that the interactions in the tetrahedral sheet were more stable than those in the octahedral sheet. The substitution of Al atoms noticeably reduced the stability of the tetrahedral sheet in Al-rich illite. Other properties of Al-rich illite, including the density of states, electron population/charge, electronic charge density and bonding interaction, are also discussed and analysed in detail.
机构:
Anshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Anshan Normal Univ, Liaoning Key Lab Dev & Utilizat Nat Prod Act Mol, POB 114007, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Zhao, Zhen
Li, Zhi
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Li, Zhi
Yang, Shu-qi
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h-index: 0
机构:
Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Yang, Shu-qi
Shen, Xia
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机构:
Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Shen, Xia
Abbasi, Sedigheh
论文数: 0引用数: 0
h-index: 0
机构:
Esfarayen Univ Technol, Cent Res Lab, Esfarayen, North Khorasan, IranAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
机构:
King Saud Univ, Prince Sultan Inst Environm Water & Desert Res, Prince Sultan Bin Abdulaziz Int Prize Water Chair, Riyadh 11451, Saudi ArabiaUniv Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan
Alataway, Abed
Dewidar, Ahmed Z.
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机构:
King Saud Univ, Prince Sultan Inst Environm Water & Desert Res, Prince Sultan Bin Abdulaziz Int Prize Water Chair, Riyadh 11451, Saudi Arabia
King Saud Univ, Coll Food & Agr Sci, Dept Agr Engn, Riyadh 11451, Saudi ArabiaUniv Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan
Dewidar, Ahmed Z.
Elansary, Hosam O.
论文数: 0引用数: 0
h-index: 0
机构:
King Saud Univ, Coll Food & Agr Sci, Plant Prod Dept, Riyadh 11451, Saudi Arabia
Alexandria Univ, Fac Agr El Shatby, Floriculture Ornamental Hort & Garden Design Dept, Alexandria 21545, Egypt
Univ Johannesburg, Dept Geog Environm Management & Energy Studies, APK Campus, ZA-2006 Johannesburg, South AfricaUniv Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan
机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Zhu, Yue
Pu, Min
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机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Pu, Min
Fang, De-Cai
论文数: 0引用数: 0
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机构:
Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Fang, De-Cai
Ji, Yong-Qiang
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机构:
Ningxia Univ, Key Lab Transformat Nat Gas, Yinchuan 750021, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Ji, Yong-Qiang
He, Jing
论文数: 0引用数: 0
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机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
He, Jing
Evans, David G.
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机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
机构:
Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R ChinaShihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
Ge Gui-Xian
Yan Hong-Xia
论文数: 0引用数: 0
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机构:Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
Yan Hong-Xia
Jing Qun
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机构:Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
Jing Qun
Zhang Jian-Jun
论文数: 0引用数: 0
h-index: 0
机构:Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
机构:
Anshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Anshan Normal Univ, Liaoning Key Lab Dev & Utilizat Nat Prod Act Mol, POB 114007, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Zhao, Zhen
Li, Zhi
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Li, Zhi
Yang, Shu-qi
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Yang, Shu-qi
Shen, Xia
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R ChinaAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
Shen, Xia
Abbasi, Sedigheh
论文数: 0引用数: 0
h-index: 0
机构:
Esfarayen Univ Technol, Cent Res Lab, Esfarayen, North Khorasan, IranAnshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
机构:
King Saud Univ, Prince Sultan Inst Environm Water & Desert Res, Prince Sultan Bin Abdulaziz Int Prize Water Chair, Riyadh 11451, Saudi ArabiaUniv Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan
Alataway, Abed
Dewidar, Ahmed Z.
论文数: 0引用数: 0
h-index: 0
机构:
King Saud Univ, Prince Sultan Inst Environm Water & Desert Res, Prince Sultan Bin Abdulaziz Int Prize Water Chair, Riyadh 11451, Saudi Arabia
King Saud Univ, Coll Food & Agr Sci, Dept Agr Engn, Riyadh 11451, Saudi ArabiaUniv Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan
Dewidar, Ahmed Z.
Elansary, Hosam O.
论文数: 0引用数: 0
h-index: 0
机构:
King Saud Univ, Coll Food & Agr Sci, Plant Prod Dept, Riyadh 11451, Saudi Arabia
Alexandria Univ, Fac Agr El Shatby, Floriculture Ornamental Hort & Garden Design Dept, Alexandria 21545, Egypt
Univ Johannesburg, Dept Geog Environm Management & Energy Studies, APK Campus, ZA-2006 Johannesburg, South AfricaUniv Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan
机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Zhu, Yue
Pu, Min
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Pu, Min
Fang, De-Cai
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Fang, De-Cai
Ji, Yong-Qiang
论文数: 0引用数: 0
h-index: 0
机构:
Ningxia Univ, Key Lab Transformat Nat Gas, Yinchuan 750021, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
Ji, Yong-Qiang
He, Jing
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
He, Jing
Evans, David G.
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
机构:
Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R ChinaShihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
Ge Gui-Xian
Yan Hong-Xia
论文数: 0引用数: 0
h-index: 0
机构:Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
Yan Hong-Xia
Jing Qun
论文数: 0引用数: 0
h-index: 0
机构:Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China
Jing Qun
Zhang Jian-Jun
论文数: 0引用数: 0
h-index: 0
机构:Shihezi Univ, Normal Coll, Key Lab Ecophys, Shehezi 832003, Peoples R China