Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds

被引：117

作者：

Moreira, Ney H. ^{[1
]}

Dolgonos, Grygoriy ^{[1
]}

Aradi, Balint ^{[1
]}

da Rosa, Andreia L. ^{[1
]}

Frauenheim, Thomas ^{[1
]}

机构：

[1] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2009年 / 5卷 / 03期

关键词：

AB-INITIO; HYDROGEN ADSORPTION; ZNO; ARRAYS; GROWTH; 1ST-PRINCIPLES; STABILITY; MOLECULES; ZNO(1010); CLUSTERS;

D O I：

10.1021/ct800455a

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：

An extended self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for Zn-X (X = H, C, N, O, S, and Zn) interactions has been derived. The performance of this new parametrization has been validated by calculating the structural and energetic properties of zinc solid phases such as bulk Zn, ZnO, and ZnS; ZnO surfaces and nanostructures; adsorption of small species (H, CO2, and NH3) on ZnO surfaces; and zinc-containing complexes mimicking the biological environment. Our results show that the derived parameters are universal and fully transferable, describing all the above-mentioned systems with accuracies comparable to those of first-principles DFT results.

引用

页码：605 / 614

页数：10

共 52 条

[1]

[Anonymous], 2017, J MOL STRUCT, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014

[2] DFTB+, a sparse matrix-based implementation of the DFTB method [J].

Aradi, B. ;

Hourahine, B. ;

Frauenheim, Th. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26) :5678-5684

[3] Structure and stability of small ZnCn clusters [J].

Barrientos, Carmen ;

Redondo, Pilar ;

Largo, Antonio .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (02) :657-664

[4] CORRELATION-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS - A COORDINATE-SPACE MODEL [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :1053-1062

[5] Growth of ZnO thin films - experiment and theory [J].

Claeyssens, F ;

Freeman, CL ;

Allan, NL ;

Sun, Y ;

Ashfold, MNR ;

Harding, JH .

JOURNAL OF MATERIALS CHEMISTRY, 2005, 15 (01) :139-148

[6] High-density phases of ZnO: Structural and compressive parameters [J].

Desgreniers, S .

PHYSICAL REVIEW B, 1998, 58 (21) :14102-14105

[7] Tight-binding methods for transport and optical properties in realistic nanostructures [J].

Di Carlo, A .

PHYSICA B-CONDENSED MATTER, 2002, 314 (1-4) :211-219

[8] Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties [J].

Elstner, M ;

Porezag, D ;

Jungnickel, G ;

Elsner, J ;

Haugk, M ;

Frauenheim, T ;

Suhai, S ;

Seifert, G .

PHYSICAL REVIEW B, 1998, 58 (11) :7260-7268

[9] Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis [J].

Elstner, M ;

Cui, Q ;

Munih, P ;

Kaxiras, E ;

Frauenheim, T ;

Karplus, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2003, 24 (05) :565-581

[10] First-principles calculations of reconstructed [0001] ZnO nanowires [J].

Fan, Wei ;

Xu, Hu ;

Rosa, A. L. ;

Frauenheim, Th. ;

Zhang, R. Q. .

PHYSICAL REVIEW B, 2007, 76 (07)

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