1. bookVolume 33 (2015): Issue 2 (June 2015)
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
access type Open Access

A density functional theory study of Raman modes of cadmium hexathiohypodiphosphate (CdPS3)

Published Online: 11 Jul 2015
Volume & Issue: Volume 33 (2015) - Issue 2 (June 2015)
Page range: 286 - 291
Received: 04 Jul 2014
Accepted: 19 Jan 2015
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
Abstract

Raman scattering investigations based on density functional theory (DFT) calculations were performed to explore the vibrational modes of a cadmium hexathiohypodiphosphate CdPS3 single crystal. The calculations were performed to obtain the Raman spectra for the cadmium hexathiohypodiphosphate atoms to study the size dependence. Several vibrational modes indicating stretching and bending features related to Cd, S and P atoms were observed. Modifications of the frequency and intensity of different Raman modes with an increase in the number of atoms in CdPS3 were discussed in detail. Hydrogen atoms were added in order to make the closed shell configuration and saturate the CdPS3 as per the requisite for calculating the Raman spectra. This produced some additional modes of vibration related to hydrogen atoms. Band gap and formation energy were also calculated. The results generated are found to be in close agreement with the experimental values.

Keywords

[1] ZHUKOV V., BOUCHER F., ALEMANY P., EVAIN M., ALVAREZ S., Inorg. Chem., 34 (1995) 1163.Search in Google Scholar

[2] PANINA N., DEMIDOV V. SIMANOVA S., Rus. J. Chem., 78 (2008) 924.Search in Google Scholar

[3] VENKATARAMAN N., VASUDEVAN S., Proc. Indian Acad. Sci. Chem. Sci., 113 (2001), 347.10.1007/BF02708789Search in Google Scholar

[4] HEMME W., FUJITA W., AWAGA K., ECKERT H., Solid State Nucl. Mag., 39 (2011), 115.10.1016/j.ssnmr.2011.03.00621543192Search in Google Scholar

[5] PARK, C., LEE B., J. Korean Phys. Soc., 47 (2005), 665.Search in Google Scholar

[6] YANG D., WESTREICH P., FRINDT R., J. Solid State Chem., 166 (2002), 425.10.1006/jssc.2002.9618Search in Google Scholar

[7] SIEGLER M., PARKIN S., BROCK C.P., Acta Crystallogr. B, 68 (2012), 400.10.1107/S010876811201831922810908Search in Google Scholar

[8] MO Y., ONG S.P., CEDER G., Phys. Rev. B, 84 (2011), 446.10.1103/PhysRevB.84.205446Search in Google Scholar

[9] JIANG C.W., ZHOU X., XIE R.H., LI F.L., Quantum Mater., 2 (2013), 363.10.1166/qm.2013.1067Search in Google Scholar

[10] LITTLEFORD R.E., TACKLEY D.R., CHERRYMAN J.C., DENT G., SMITH W.E., J. Mol. Struct., 692 (2004), 90.10.1016/j.molstruc.2004.01.011Search in Google Scholar

[11] ZHUKOV V., BOWHER F., ALEMANY P., EVAIN M., ALVAREZ S., Inorg. Chem., 34 (1995), 163.10.1021/ic00109a024Search in Google Scholar

[12] PLACZEK G., TELLER E., Z. Phys. Chem., 81 (1933), 209.10.1007/BF01338366Search in Google Scholar

[13] FURER V.L., MAJORAL J.P., CAMINADE A.M., KOVALENKO V.I., Vib. Spectrosc., 68 (2013), 70.10.1016/j.vibspec.2013.05.013Search in Google Scholar

[14] LAGADIC P.G., LACROIX P.G., CLÉMENT R., Chem. Mater., 9 (1997), 2012.10.1021/cm970155eSearch in Google Scholar

[15] LACROIX P.G., CLÉMENT R., NAKATANI K., ZYSS J., LEDOUX I., Science, 263 (1994), 660.10.1126/science.263.5147.658Search in Google Scholar

[16] BÉRNARD S., LÉAUSTIC A., RIVI´ERE E., YU P., CL´E MENT R., Chem. Mater., 37 (2001), 3716.Search in Google Scholar

[17] FLOQUET S., SALUNKE S., BOILLOT M.L., CL´E MENT R., VARRET K., BOUKHEDDADEN F., RIVI´ERE E., Chem. Mater., 14 (2002), 4171.10.1021/cm0211406Search in Google Scholar

[18] BREC R., SCHLEICH D.M., OUVRARD G., LOUISY A., ROUXEL J., Inorg. Chem., 18 (1979), 1814.10.1021/ic50197a018Search in Google Scholar

[19] KERRACHE I., JULIEN C., SOURISSEAU C., Solid State Ionics, 92 (1996), 43.10.1016/S0167-2738(96)00466-3Search in Google Scholar

[20] JEEVANANDAM P., VASUDEVAN S., Solid State Ionics, 104 (1997), 55.10.1016/S0167-2738(97)00411-6Search in Google Scholar

[21] CLEMENT R., GARNIER O., JEGOUDEZ J., Inorg. Chem., 25 (1986), 1409.10.1021/ic00229a022Search in Google Scholar

[22] OUVARD G., BREC R., ROUXEL J., Mater. Res. Bull., 20 (1985), 1189.10.1016/0025-5408(85)90092-3Search in Google Scholar

[23] QIN J., YANG C., YAKUSHI K., NAKAZAWA Y., ICHIMURA K., Solid State Commun., 100 (1996), 431.Search in Google Scholar

[24] RIEDE V., NEUMANN H., SOBOTTA H., ASCHERON C., NOVIKOV B., Solid State Commun., 61 (1987), 113.10.1016/0038-1098(87)90939-2Search in Google Scholar

[25] MATHEY Y., CLEMENT R., SOURISSEAU C., LUCAZEAU G., Inorg. Chem., 19 (1980), 2773.10.1021/ic50208a080Search in Google Scholar

[26] HAAS C., HORNING D.F., J. Chem. Phys., 32 (1960), 1763.10.1063/1.1731017Search in Google Scholar

[27] SHAKOOR A., RIZVI T.Z., J. Raman Spectrosc., 41 (2010), 240.Search in Google Scholar

[28] HOURAHINE B., JONES R., Phys. Rev. B, 67 (2003), 205.10.1103/PhysRevB.67.121205Search in Google Scholar

[29] OLEA-ROMÁN D., VILLEDA-GARCÍA J.C., COLORADO-PERALTA R., SOLANO-PERALTA A., SANCHEZ M., HERNÁNDEZ-AHUACTZI I.F., CASTILLO-BLUM S.E., J. Mex. Chem. Society, 57 (3) (2013), 230.Search in Google Scholar

[30] BAZIAN A., TAHERI M., ALAVI H., Rus. J. Gen. Chem.+, 84 (2014) 592.Search in Google Scholar

Recommended articles from Trend MD

Plan your remote conference with Sciendo