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The vibration feature in a molecule solid is an important character of its structure. The different vibration frequencies of isolated nitrogen molecule (N2) and nitrogen molecule in the solid state are explored. Five solid-cluster models with the different numbers of nitrogen molecules (N46, N60, N76, N100, and N126) are constructed on the basis of -N2 crystal structures. The density functional theory is used to calculate the vibration frequencies of nitrogen molecules. The calculated infrared spectra and average vibration frequencies (AVFs) of the optimized structures for the five models are compared with each other. The results indicate that the AVF of nitrogen molecule in solid model is higher than that of isolated nitrogen molecule due to the collective effect. It is found that the AVF increases with increasing the number of molecules. The AVF of the inner molecules is always higher than that of surface molecules in the solid. On a whole, the vibration frequencies are ordered as vinner vsurface visolated for each case. The local coordination environment is believed to be mainly responsible for the differences in frequency among the isolated, surface and inner molecules. The bond length of molecule in solid is shorter than that in an isolated molecule, thus resulting in a stronger bond force and a higher vibration frequency. Similarly, due to a smaller number of molecules interacting with surface molecules, the bond force between molecules in the solid surface is weaker, thus resulting in a lower vibration frequency than in the inner region of solid.
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Keywords:
- N2-molecule solid /
- vibration frequency /
- density functional theory
[1] Sheng D T, Ewing G E 1971 J. Chem. Phys. 55 5425
[2] Shapiro M M, Gush H P 1966 Can. J. Phys. 44 949
[3] Crawford M F, Welsh H L, Locke J L 1949 Phys. Rev. 75 1607
[4] Reddy S P, Cho C W 1965 Can. J. Phys. 43 2331
[5] Cao S, Liu J P, Li J, Wang K, Lin W, Lei H L 2015 Acta Phys. Sin. 64 073301 (in Chinese) [曹山, 刘江平, 黎军, 王凯, 林伟, 雷海乐 2015 64 073301]
[6] Smith A L, Keller W E, Johnston H L 1950 Phys. Rev. 79 728
[7] Jodl H J, Loewen W, Griffith D 1987 Solid State Commun. 61 503
[8] Andersont A, Sun S T, Donkersloot M C A 1970 Can. J. Phys. 48 2265
[9] Luty T, Pawley G S 1974 Chem. Phys. Lett. 28 593
[10] Cardini G, OShea S F 1985 Phys. Rev. B 32 2489
[11] Scott T A 1976 Phys. Rep. 27 89
[12] Venables J A, English C A 1974 Acta Cryst. B 30 929
[13] Bolz L H, Boyd M E, Mauer F A, Peiser H S 1959 Acta Cryst. 12 247
[14] Sholl D S, Sreckel J A (translated by Li J, Zhou Y) 2014 Density Functional Theory (BeiJing: National Defence Industry Press) p119 (in Chinese) [萧 D S, 斯特克尔 J A 著 (李健, 周勇 译) 2014 密度泛函理论 (国防工业出版社)第119页]
[15] Lin M H 2004 Calculation Methods and Application of Quantum Chemistry (BeiJing: Science Press) p60 (in Chinese) [林梦海 2004 量子化学计算方法与应用 (科学出版社) 第60页]
[16] English C A, Venables J A 1974 Proc. R. Soc. Lond. A 340 57
[17] Sun D Y, Gong X G, Wang X Q 2001 Phys. Rev. B 63 193412
[18] Lei H L, Li J, Liu Y Q, Liu X 2013 EPL 101 46001
[19] Meyer R, Lewis L J, Prakash S, Entel P 2003 Phys. Rev. B 68 104303
[20] Wolf D, Wang J, Phillpot S R, Gleiter H 1995 Phys. Rev. Lett. 74 4686
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[1] Sheng D T, Ewing G E 1971 J. Chem. Phys. 55 5425
[2] Shapiro M M, Gush H P 1966 Can. J. Phys. 44 949
[3] Crawford M F, Welsh H L, Locke J L 1949 Phys. Rev. 75 1607
[4] Reddy S P, Cho C W 1965 Can. J. Phys. 43 2331
[5] Cao S, Liu J P, Li J, Wang K, Lin W, Lei H L 2015 Acta Phys. Sin. 64 073301 (in Chinese) [曹山, 刘江平, 黎军, 王凯, 林伟, 雷海乐 2015 64 073301]
[6] Smith A L, Keller W E, Johnston H L 1950 Phys. Rev. 79 728
[7] Jodl H J, Loewen W, Griffith D 1987 Solid State Commun. 61 503
[8] Andersont A, Sun S T, Donkersloot M C A 1970 Can. J. Phys. 48 2265
[9] Luty T, Pawley G S 1974 Chem. Phys. Lett. 28 593
[10] Cardini G, OShea S F 1985 Phys. Rev. B 32 2489
[11] Scott T A 1976 Phys. Rep. 27 89
[12] Venables J A, English C A 1974 Acta Cryst. B 30 929
[13] Bolz L H, Boyd M E, Mauer F A, Peiser H S 1959 Acta Cryst. 12 247
[14] Sholl D S, Sreckel J A (translated by Li J, Zhou Y) 2014 Density Functional Theory (BeiJing: National Defence Industry Press) p119 (in Chinese) [萧 D S, 斯特克尔 J A 著 (李健, 周勇 译) 2014 密度泛函理论 (国防工业出版社)第119页]
[15] Lin M H 2004 Calculation Methods and Application of Quantum Chemistry (BeiJing: Science Press) p60 (in Chinese) [林梦海 2004 量子化学计算方法与应用 (科学出版社) 第60页]
[16] English C A, Venables J A 1974 Proc. R. Soc. Lond. A 340 57
[17] Sun D Y, Gong X G, Wang X Q 2001 Phys. Rev. B 63 193412
[18] Lei H L, Li J, Liu Y Q, Liu X 2013 EPL 101 46001
[19] Meyer R, Lewis L J, Prakash S, Entel P 2003 Phys. Rev. B 68 104303
[20] Wolf D, Wang J, Phillpot S R, Gleiter H 1995 Phys. Rev. Lett. 74 4686
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