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

• Autorzy: Shakoor A. , Hussain F. , Hassan N . , Majid A. , Bhatti M. T. , Siddique H.

Identyfikatory

DOI

10.1515/msp-2015-0041

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

CdPS3; vibrational modes; Raman; density functional theory (DFT)

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2015
• Tom: Vol. 33, No. 2
• Strony: 286--291
• Opis fizyczny: Bibliogr. 30 poz., rys., tab.

Twórcy

autor

Shakoor A.

• Department of Physics. Bahauddin Zakariya University Multan, Pakistan, P.O.#60800

autor

Hussain F.

• Department of Physics. Bahauddin Zakariya University Multan, Pakistan, P.O.#60800

autor

Hassan N .

• Physics Department, University of Hazara, Khyber Pukhtoon Khah Pakistan

autor

Majid A.

• Physics Department. University of Gujrat Punjab. Pakistan

autor

Bhatti M. T.

• Department of Physics. Bahauddin Zakariya University Multan, Pakistan, P.O.#60800

autor

Siddique H.

• Department of Physics. Bahauddin Zakariya University Multan, Pakistan, P.O.#60800

Bibliografia

• [1] ZHUKOV V., BOUCHER F., ALEMANY P., EVAIN M., ALVAREZ S., Inorg. Chem., 34 (1995) 1163.
• [2] PANINA N., DEMIDOV V. SIMANOVA S., Rus. J. Chem., 78 (2008) 924.
• [3] VENKATARAMAN N., VASUDEVAN S., Proc. Indian Acad. Sci. Chem. Sci., 113 (2001), 347.
• [4] HEMME W., FUJITA W., AWAGA K., ECKERT H., Solid State Nucl. Mag., 39 (2011), 115.
• [5] PARK, C., LEE B., J. Korean Phys. Soc., 47 (2005), 665.
• [6] YANG D., WESTREICH P., FRINDT R., J. Solid State Chem., 166 (2002), 425.
• [7] SIEGLER M., PARKIN S., BROCK C.P., Acta Crystallogr. B, 68 (2012), 400.
• [8] MO Y., ONG S.P., CEDER G., Phys. Rev. B, 84 (2011), 446.
• [9] JIANG C.W., ZHOU X., XIE R.H., LI F.L., Quantum Mater., 2 (2013), 363.
• [10] LITTLEFORD R.E., TACKLEY D.R., CHERRYMAN J.C., DENT G., SMITH W.E., J. Mol. Struct., 692 (2004), 90.
• [11] ZHUKOV V., BOWHER F., ALEMANY P., EVAIN M., ALVAREZ S., Inorg. Chem., 34 (1995), 163.
• [12] PLACZEK G., TELLER E., Z. Phys. Chem., 81 (1933), 209.
• [13] FURER V.L., MAJORAL J.P., CAMINADE A.M., KOVALENKO V.I., Vib. Spectrosc., 68 (2013), 70.
• [14] LAGADIC P.G., LACROIX P.G., CL´EMENT R., Chem. Mater., 9 (1997), 2012.
• [15] LACROIX P.G., CL´EMENT R., NAKATANI K., ZYSS J., LEDOUX I., Science, 263 (1994), 660.
• [16] B´ERNARD S., L´EAUSTIC A., RIVI´ERE E., YU P., CL´E MENT R., Chem. Mater., 37 (2001), 3716.
• [17] FLOQUET S., SALUNKE S., BOILLOT M.L., CL´E MENT R., VARRET K., BOUKHEDDADEN F., RIVI´ERE E., Chem. Mater., 14 (2002), 4171.
• [18] BREC R., SCHLEICH D.M., OUVRARD G., LOUISY A., ROUXEL J., Inorg. Chem., 18 (1979), 1814.
• [19] KERRACHE I., JULIEN C., SOURISSEAU C., Solid State Ionics, 92 (1996), 43.
• [20] JEEVANANDAM P., VASUDEVAN S., Solid State Ionics, 104 (1997), 55.
• [21] CLEMENT R., GARNIER O., JEGOUDEZ J., Inorg. Chem., 25 (1986), 1409.
• [22] OUVARD G., BREC R., ROUXEL J., Mater. Res. Bull., 20 (1985), 1189.
• [23] QIN J., YANG C., YAKUSHI K., NAKAZAWA Y., ICHIMURA K., Solid State Commun., 100 (1996), 431.
• [24] RIEDE V., NEUMANN H., SOBOTTA H., ASCHERON C., NOVIKOV B., Solid State Commun., 61 (1987), 113.
• [25] MATHEY Y., CLEMENT R., SOURISSEAU C., LUCAZEAU G., Inorg. Chem., 19 (1980), 2773.
• [26] HAAS C., HORNING D.F., J. Chem. Phys., 32 (1960), 1763.
• [27] SHAKOOR A., RIZVI T.Z., J. Raman Spectrosc., 41 (2010), 240.
• [28] HOURAHINE B., JONES R., Phys. Rev. B, 67 (2003), 205.
• [29] OLEA-ROM´A N D., VILLEDA-GARC´I A J.C., COLORADO-PERALTA R., SOLANO-PERALTA A., SANCHEZ M., HERN´ANDEZ-AHUACTZI I.F., CASTILLO-BLUM S.E., J. Mex. Chem. Society, 57 (3) (2013), 230.
• [30] BAZIAN A., TAHERI M., ALAVI H., Rus. J. Gen. Chem.+, 84 (2014) 592.