A semiempirical description of functionalized nanodiamonds with NV- color centers

被引：2

作者：

Luzanov, A. V. ^{[1
]}

Zhikol, O. A. ^{[1
]}

Omelchenko, I. V. ^{[1
]}

Nizovtsev, A. P. ^{[2
]}

Kilin, S. Ya. ^{[2
]}

Puchkarchuk, A. L. ^{[3
]}

Puchkarchuk, V. A. ^{[4
]}

机构：

[1] Natl Acad Sci Ukraine, SSI Inst Single Crystals, 60 Nauky Ave, UA-61078 Kharkov, Ukraine

[2] Natl Acad Sci Belarus, B Stepanov Inst Phys, 68 Prosp Nezavisimosti, Minsk 220072, BELARUS

[3] Natl Acad Sci Belarus, Inst Phys Organ Chem, 13 Surganova Str, Minsk 220072, BELARUS

[4] Belarusian State Univ Informat & Radioelect, 6 P Brovki Str, Minsk 220013, BELARUS

来源：

FUNCTIONAL MATERIALS | 2016年 / 23卷 / 02期

关键词：

nitrogen-vacancy center; AM1; method; spectral shifts; HOMO-LUMO gap;

D O I：

10.15407/fm23.02.268

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Possibilities of semiempirical AM1 method in descripting the nanodiamond spectral properties are investigated with the stress on the relevant functionalized systems containing nitrogen-vacancy color centers. We studied two types of functionalization - hydroxylation and fluorination of the nanodiamond surface. It is shown that only slight spectral shifts occur (batochromic shifts in case of the hydroxylation, and hypsochromic ones in case of the fluorination). The semiempirical approach demonstrates the ability to easily and simply handle nanoclusters with hundreds carbon atoms.

引用

页码：268 / 273

页数：6

共 30 条

[1] Analysis of self-consistent extended Huckel theory (SC-EHT): a new look at the old method [J].

Akimov, Alexey V. ;

Prezhdo, Oleg V. .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2015, 53 (02) :528-550

[2] BASIS OF EXTENDED HUCKEL FORMALISM [J].

BLYHOLDER, G ;

COULSON, CA .

THEORETICA CHIMICA ACTA, 1968, 10 (04) :316-+

[3]

Brunner N., 2014, PAPER QW3A2

[4] Accurate and transferable extended Huckel-type tight-binding parameters [J].

Cerdá, J ;

Soria, F .

PHYSICAL REVIEW B, 2000, 61 (12) :7965-7971

[5] Facile Surface Functionalization of Nanodiamonds [J].

Chang, In Pin ;

Hwang, Kuo Chu ;

Ho, Ja-an Annie ;

Lin, Chun-Cheng ;

Hwu, Reuben J. -R. ;

Horng, Jia-Cherng .

LANGMUIR, 2010, 26 (05) :3685-3689

[6] THE ELECTRONIC STRUCTURE OF CONJUGATED SYSTEMS .2. UNSATURATED HYDROCARBONS AND THEIR HETERO-DERIVATIVES [J].

COULSON, CA ;

LONGUETHIGGINS, HC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1947, 192 (1028) :16-32

[7]

Frisch M. J., 2016, GAUSSIAN 16 REVISION

[8] Conversion of neutral nitrogen-vacancy centers to negatively charged nitrogen-vacancy centers through selective oxidation [J].

Fu, K-M C. ;

Santori, C. ;

Barclay, P. E. ;

Beausoleil, R. G. .

APPLIED PHYSICS LETTERS, 2010, 96 (12)

[9] Phenomenological chemical reactivity theory for mobile electrons [J].

Gonzalez-Suarez, Mauricio ;

Aizman, Arie ;

Contreras, Renato .

THEORETICAL CHEMISTRY ACCOUNTS, 2010, 126 (1-2) :45-54

[10] Chemical control of the charge state of nitrogen-vacancy centers in diamond [J].

Hauf, M. V. ;

Grotz, B. ;

Naydenov, B. ;

Dankerl, M. ;

Pezzagna, S. ;

Meijer, J. ;

Jelezko, F. ;

Wrachtrup, J. ;

Stutzmann, M. ;

Reinhard, F. ;

Garrido, J. A. .

PHYSICAL REVIEW B, 2011, 83 (08)

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