Infrared spectra of hydrogenated nanodiamonds by first-principles simulations

被引：8

作者：

Zhuang, Chunqiang ^{[1
,2
,3
]}

Jiang, Xue ^{[1
,2
]}

Zhao, Jijun ^{[1
,2
]}

Wen, Bin ^{[3
]}

Jiang, Xin ^{[4
]}

机构：

[1] Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China

[2] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China

[3] Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Peoples R China

[4] Univ Siegen, Inst Mat Engn, D-57076 Siegen, Germany

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2009年 / 41卷 / 08期

基金：

中国国家自然科学基金;

关键词：

Nanodiamond; Infrared; First-principles calculations; DIAMOND NANOCRYSTAL SURFACES; CHEMICAL-VAPOR-DEPOSITION; CH STRETCHING FEATURES; INTERSTELLAR DIAMONDS; DETONATION SYNTHESIS; RELATIVE STABILITY; SPECTROSCOPY; SIZE; FILMS; NANOPARTICLES;

D O I：

10.1016/j.physe.2009.04.011

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The heat of formation and infrared spectra of hydrogenated nanodiamonds with different morphologies (up to 1.92 nm in diameter) have been investigated using density functional theory. Preferential growth orientation along < 111 > orientations corresponding to an octahedral shape was observed according to the computed heat of formation. The simulated infrared (IR) spectra show distinct dependence on both size and morphology of the nanodiamonds. The major IR peaks in the region of 900-1300 cm(-1), shift toward high wavenumber as the nanocluster size increases, while the C-H vibrations in the range 2500-3500 cm(-1) show an opposite trend. The present results would be useful for identifying the size and morphology of nanodiamonds in experimental IR spectroscopy. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：1427 / 1432

页数：6

共 50 条

[21] A first-principles study of the stability and structural, optical, and thermodynamic properties of hydrogenated silicene [J].

R. Santosh ;

V. Kumar .

Journal of Computational Electronics, 2020, 19 :516-528

[22] A first-principles study of the stability and structural, optical, and thermodynamic properties of hydrogenated silicene [J].

Santosh, R. ;

Kumar, V .

JOURNAL OF COMPUTATIONAL ELECTRONICS, 2020, 19 (02) :516-528

[23] Formation energy of dangling bonds on hydrogenated diamond surfaces: A first-principles study [J].

Zilibotti, G. ;

Corni, S. ;

Righi, M. C. .

PHYSICAL REVIEW B, 2012, 85 (03)

[24] Brittle failure of orthorhombic borides from first-principles simulations [J].

Shen, Yidi ;

An, Qi .

PHYSICAL REVIEW B, 2018, 98 (13)

[25] Vibrational spectroscopy by means of first-principles molecular dynamics simulations [J].

Ditler, Edward ;

Luber, Sandra .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2022, 12 (05)

[26] Stability and electronic structure of hydrogenated two-dimensional transition metal dichalcogenides: First-principles study [J].

Wang Dan ;

Zou Juan ;

Tang Li-Ming .

ACTA PHYSICA SINICA, 2019, 68 (03)

[27] First-Principles Study of Vibrational Raman Spectra of Amorphous Carbon [J].

Niu Li ;

Zhu Jia-qi ;

Gao Wei ;

Du Shan-yi .

SPECTROSCOPY AND SPECTRAL ANALYSIS, 2009, 29 (09) :2438-2441

[28] First-Principles Simulation of Raman Spectra of Adsorbates on Metal Surfaces [J].

Ding, Zhao-Bin ;

Tommasini, Matteo ;

Maestri, Matteo .

CHEMPLUSCHEM, 2017, 82 (06) :924-932

[29] First-principles studies on infrared properties of semiconducting graphene monoxide [J].

Pu, H. H. ;

Mattson, E. C. ;

Rhim, S. H. ;

Gajdardziksa-Josifovska, M. ;

Hirschmugl, C. J. ;

Weinert, M. ;

Chen, J. H. .

JOURNAL OF APPLIED PHYSICS, 2013, 114 (16)

[30] Tailoring the hydrogenated mechanism of Pt3Al from first-principles investigation [J].

Pan, Yong ;

Chen, Xiaowen ;

Zhang, Xiaoyan .

VACUUM, 2023, 212

← 1 2 3 4 5 →