DFT Calculations of Vibrational Frequencies of Carbon-Nitrogen Clusters: Raman Spectra of Carbon Nitrides

被引：14

作者：

Rosli, Ahmad Nazrul ^{[1
]}

Zabidi, Noriza Ahmad ^{[1
]}

Kassim, Hasan A. ^{[1
]}

Shrivastava, Keshav N. ^{[1
]}

机构：

[1] Univ Malaya, Dept Phys, Kuala Lumpur 50603, Malaysia

来源：

JOURNAL OF CLUSTER SCIENCE | 2010年 / 21卷 / 02期

关键词：

Vibrations; Density functional theory; Clusters; AB-INITIO CALCULATION;

D O I：

10.1007/s10876-010-0299-5

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We have performed the calculation of structures of clusters containing carbon and nitrogen atoms. We determine the bond lengths in each case. We also calculate the vibrational frequencies of all of the clusters. We compare the calculated values of the vibrational frequencies with those measured by the Raman spectra of amorphous carbon nitrides. Some of the calculated frequencies are in agreement with those measured. We identity that linear structures and hence "back bones" are present in the glassy state.

引用

页码：197 / 210

页数：14

共 22 条

[1] Sixfold ring clustering in sp2-dominated carbon and carbon nitride thin films:: A Raman spectroscopy study [J].

Abrasonis, G ;

Gago, R ;

Vinnichenko, M ;

Kreissig, U ;

Kolitsch, A ;

Möller, W .

PHYSICAL REVIEW B, 2006, 73 (12)

[2] Ab initio calculation of vibrational frequencies of GexPxS1-2x glass [J].

Abu Kassim, Hasan ;

Jalil, Ithnin Abdul ;

Yusof, Norhasliza ;

Devi, V. Radhika ;

Shrivastava, Keshav N. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2007, 353 (02) :111-118

[3] Ab initio calculations of the pressure-induced structural phase transitions for four II-VI compounds [J].

Cote, M ;

Zakharov, O ;

Rubio, A ;

Cohen, ML .

PHYSICAL REVIEW B, 1997, 55 (19) :13025-13031

[4] Ab initio calculation of vibrational frequencies of Ge0.25S0.75-yIy glass [J].

Devi, VR ;

Madhavi, MB ;

Srihari, EL ;

Shrivastava, KN ;

Boolchand, P .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2005, 351 (6-7) :489-494

[5] Interpretation of infrared and Raman spectra of amorphous carbon nitrides [J].

Ferrari, AC ;

Rodil, SE ;

Robertson, J .

PHYSICAL REVIEW B, 2003, 67 (15)

[6] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[7] Nitrogen-driven sp3 to sp2 transformation in carbon nitride materials [J].

Hu, JT ;

Yang, PD ;

Lieber, CM .

PHYSICAL REVIEW B, 1998, 57 (06) :R3185-R3188

[8] Ab initio calculation of vibrational frequencies of GexSe1-x glass [J].

Jemali, Nor Aiyyuhal ;

Abu Kassim, Hasan ;

Devi, V. Radhika ;

Shrivastava, Keshav N. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2008, 354 (15-16) :1744-1750

[9] Spectroscopy of π bonding in hard graphitic carbon nitride films:: Superstructure of basal planes and hardening mechanisms [J].

Jiménez, I ;

Gago, R ;

Albella, JM ;

Cáceres, D ;

Vergara, I .

PHYSICAL REVIEW B, 2000, 62 (07) :4261-4264

[10] Heterogeneity of molecular structure of Ag photo-diffused Ge30Se70 thin films [J].

Jin, Mingji ;

Boolchand, Punit ;

Mitkova, Maria .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2008, 354 (19-25) :2719-2723

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