基于密度泛函理论中的广义梯度近似方法,系统地研究了Co(SiO2)n(n=1-7)团簇的几何结构、光电特性和磁学性质.结果表明:受悬挂键和电子云分布影响,单个Co原子以一定倾角吸附在稳定性很好的(SiO2)n(n=1-7)链状团簇上,多个Co原子却在其上发生团聚作用;不断减小的垂直电离势和不断增大的电子亲和势使得Co(SiO2)n(n=1-7)团簇的硬度随着团簇尺寸的增大而降低;Co原子的吸附使得非磁性二氧化硅转化为磁性复合团簇,随着Co原子数目的增多磁矩不断增大,结合该团簇的近红外光吸收特性,从理论上证实了二氧化硅磁性复合材料既具有超顺磁性又可以吸收可见-近红外光,为其在医学界被用作光动力靶向治疗提供了理论依据.
参考文献
| [1] | Wang LS;Nicholas JB;Dupuis M;Wu HB;Colson SD .Si3Oy (y=1-6) clusters: Models for oxidation of silicon surfaces and defect sites in bulk oxide materials[J].Physical review letters,1997(23):4450-4453. |
| [2] | Li S;Silvers S J;El-Shall M S .Surface oxidation and luminescence properties of weblike agglomeration of silicon nanocrystals produced by a laser vaporization-controlled condensation technique[J].Journal of Physical Chemistry B,1997,101(10):1794. |
| [3] | Harkless J A;Stilinger D K;Stillinger F H .Structures and energies of SiO2 clusters[J].Journal of Physical Chemistry,1996,100(04):1098. |
| [4] | Nayak SK.;Khanna SN.;Jena P.;Rao BK. .Atomic and electronic structure of neutral and charged SinOm clusters[J].The Journal of Chemical Physics,1998(4):1245-1250. |
| [5] | Flikkema E.;Bromley ST. .A new interatomic potential for nanoscale silica[J].Chemical Physics Letters,2003(5-6):622-629. |
| [6] | Flikkema E;Bromley S T .Dedicated global optimization search for ground state silica nanoclusters:(SiO2)n (n=6-12)[J].Journal of Physical Chemistry B,2004,108(28):9638. |
| [7] | L. R. Hirsch;R. J. Stafford;J. A. Bankson;S. R. Sershen;B. Rivera;R. E. Price;J. D. Hazle;N. J. Halas;J. L West .Nanoshell-mediated near-infrared thermal therapy of tumors under magnetic resonance guidance[J].Proceedings of the National Academy of Sciences of the United States of America,2003(23):13549-13554. |
| [8] | Hirsch LR.;Jackson JB.;Lee A.;Halas NJ.;West J. .A whole blood immunoassay using gold nanoshells[J].Analytical Chemistry,2003(10):2377-2381. |
| [9] | Q. Sun;Q. Wang;B. K. Rao;P. Jena .Electronic Structure and Bonding of Au on a SiO_2 Cluster: A Nanobullet for Tumors[J].Physical review letters,2004(18):186803.1-186803.4. |
| [10] | Zhao G F;Zhi L L;Guo L J et al.The structural and electronic properties of Ag-adsorbed (SiO2)n (n=1-7) clusters[J].Journal of Chemical Physics,2007,127(23):234705. |
| [11] | 孙建敏,赵高峰,王献伟,杨雯,刘岩,王渊旭.Cu吸附（SiO2）n（n=1-8）团簇几何结构和电子性质的密度泛函研究[J].物理学报,2010(11):7830-7837. |
| [12] | Yu Lu;Yadong Yin;Brian T. Mayers;Younan Xia .Modifying the Surface Properties of Superparamagnetic Iron Oxide Nanoparticles through A Sol-Gel Approach[J].Nano letters,2002(3):183-186. |
| [13] | Kubo T;Sugita T;Shimose S;Nitta Y;Ikuta Y;Murakami T .Targeted delivery of anticancer drugs with intravenously administered magnetic liposomes in osteosarcoma-bearing hamsters.[J].International journal of oncology,2000(2):309-315. |
| [14] | Dekker R F H .Application of a magnetic immobilized β-glucosidase in the enzymatic saccharification of steam-exploded lignocellulosic residues[J].Appl Biochem Biotechn,1990,23(01):25. |
| [15] | Goodwin SC;Bittner CA;Peterson CL;Wong G .Single-dose toxicity study of hepatic intra-arterial infusion of doxorubicin coupled to a novel magnetically targeted drug carrier.[J].Toxicological sciences: An official journal of the Society of Toxicology,2001(1):177-183. |
| [16] | 李雅丽 .二氧化硅磁性复合微球的制备[D].西北大学,2010. |
| [17] | Uhlmann D;Liu S M;Landewig B P et al.Cobalt-doped silica membranes for gas separation[J].Journal of Membrane Science,2009,326(02):316. |
| [18] | Ryosuke Igi;Tomohisa Yoshioka;Yumi H. Ikuhara .Characterization of Co-Doped Silica for Improved Hydrothermal Stability and Application to Hydrogen Separation Membranes at High Temperatures[J].Journal of the American Ceramic Society,2008(9):2975-2981. |
| [19] | 闫建平,韦奇,段小勇,何俊,李群艳,聂祚仁.钴掺杂二氧化硅膜的制备、表征及氢气分离性能[J].无机化学学报,2011(07):1334-1340. |
| [20] | B.Delley .From molecules to solids with the DMol~3 approach[J].The Journal of Chemical Physics,2000(18):7756-7764. |
| [21] | Lide D R.CRC handbook of chemistry and physics[M].Boca Raton:CRC Press,2000 |
| [22] | Hales D A;Su C X;Lian L et al.Collision-induced dissociation of Con+ (n=2-18) with Xe:Bond energies of cationic and neutral cobalt clusters,dissociation pathways,and structures[J].Journal of Chemical Physics,1994,100(02):1049. |
| [23] | Wu ZJ;Su ZM .Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)[J].The Journal of Chemical Physics,2006(18):84306-1-84306-15-0. |
| [24] | Parr R G;Yang W.Density functional theory of atoms and molecules[M].New York:Oxford University press,1989 |
| [25] | Parr R G;Pearson R G .Absolute hardness:Companion parameter to absolute electronegativity[J].Journal of the American Chemical Society,1983,105(26):7512. |
| [26] | 喻典,陈志达,王繁,李述周.元素电负性和硬度的密度泛函理论研究[J].物理化学学报,2001(01):15-22. |
| [27] | Gentilman R L et al.Strength and transmittance of sapphire and strengthened sapphire[J].Journal of the American Ceramic Society,1981,64(09):499. |
| [28] | 王宪军,刘航,王自东,何璞祯.玻璃包覆层对钴基玻璃包覆微细丝拉伸强度的影响[J].有色金属,2011(01):66-71. |
| [29] | 葛桂贤,罗有华,张建玮.FMBen（FM=Fe,Co,Ni;n=1-12）团簇结构和电子性质[J].物理化学学报,2008(10):1891-1896. |
| [30] | 吕瑾,许小红,武海顺.Con（n=2～10）团簇的结构和磁性[J].物理化学学报,2004(09):1118-1122. |
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